CID 16132071

49-chloro-59-o-de(6-deoxy-alpha-l-mannopyranosyl)avoparcin alpha

Structural Information

Molecular Formula
C83H91Cl2N9O32
SMILES
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C7C(=O)NC(C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)C(C(=O)N7)NC(=O)C5NC(=O)C(NC(=O)C(C(C1=CC=C(O4)C=C1)OC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(C1=CC=C(C=C1)O)NC)C1=CC(=C(C=C1)O)Cl)O)C(=O)O)OC1CC(C(C(O1)C)O)N)Cl)CO)O)O)N)O
InChI
InChI=1S/C83H91Cl2N9O32/c1-29-64(102)44(86)25-54(117-29)123-72-35-10-17-49(43(85)20-35)120-51-22-36-21-50(73(51)126-83-74(69(107)67(105)53(28-96)122-83)124-55-26-45(87)65(103)30(2)118-55)119-39-13-6-32(7-14-39)71(125-82-70(108)68(106)66(104)52(27-95)121-82)62(93-75(109)57(88-3)31-4-11-37(97)12-5-31)79(113)90-59(34-9-16-47(100)42(84)19-34)76(110)91-60(36)78(112)89-58-33-8-15-46(99)40(18-33)56-41(23-38(98)24-48(56)101)61(81(115)116)92-80(114)63(72)94-77(58)111/h4-24,29-30,44-45,52-55,57-72,74,82-83,88,95-108H,25-28,86-87H2,1-3H3,(H,89,112)(H,90,113)(H,91,110)(H,92,114)(H,93,109)(H,94,111)(H,115,116)
InChIKey
GUHDFCUOWCXCOB-UHFFFAOYSA-N
Compound name
2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[[2-(4-hydroxyphenyl)-2-(methylamino)acetyl]amino]-20,23,26,42,44-pentaoxo-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1795.5148 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1796.5221 293.5
[M+Na]+ 1818.5040 308.2
[M-H]- 1794.5075 295.3
[M+NH4]+ 1813.5486 298.1
[M+K]+ 1834.4780 292.1
[M+H-H2O]+ 1778.5121 289.0
[M+HCOO]- 1840.5130 298.3
[M+CH3COO]- 1854.5287 299.2
[M+Na-2H]- 1816.4895 308.9
[M]+ 1795.5143 305.3
[M]- 1795.5153 305.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.