CID 16132043

Actinoidin-a

Structural Information

Molecular Formula
C84H94ClN9O31
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)OC9C(C(C(C(O9)CO)O)O)O)C1=C(C=CC(=C1)C(C(=O)N7)NC(=O)C5NC(=O)C(NC(=O)C(C(C1=CC=C(O4)C=C1)O)NC(=O)C(C1=CC=C(C=C1)O)N)CC1=CC=CC=C1)O)C(=O)O)OC1CC(C(C(O1)C)OC)N)Cl)CO)O)O)N)O
InChI
InChI=1S/C84H94ClN9O31/c1-32-65(100)46(86)28-56(116-32)124-75-70(105)68(103)55(31-96)122-84(75)125-74-52-24-39-25-53(74)119-50-20-14-38(23-45(50)85)73(123-57-29-47(87)72(115-3)33(2)117-57)64-81(112)92-62(82(113)114)44-26-41(98)27-51(120-83-71(106)69(104)67(102)54(30-95)121-83)58(44)43-22-37(13-19-49(43)99)60(78(109)94-64)91-79(110)61(39)90-76(107)48(21-34-7-5-4-6-8-34)89-80(111)63(66(101)36-11-17-42(118-52)18-12-36)93-77(108)59(88)35-9-15-40(97)16-10-35/h4-20,22-27,32-33,46-48,54-57,59-73,75,83-84,95-106H,21,28-31,86-88H2,1-3H3,(H,89,111)(H,90,107)(H,91,110)(H,92,112)(H,93,108)(H,94,109)(H,113,114)
InChIKey
FHIABUHDBXFQIT-UHFFFAOYSA-N
Compound name
48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-(4-amino-5-methoxy-6-methyloxan-2-yl)oxy-22-benzyl-5-chloro-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-35-[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

1759.5745 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1760.5818 296.2
[M+Na]+ 1782.5637 310.7
[M-H]- 1758.5672 297.5
[M+NH4]+ 1777.6083 300.6
[M+K]+ 1798.5377 294.5
[M+H-H2O]+ 1742.5718 291.0
[M+HCOO]- 1804.5727 300.8
[M+CH3COO]- 1818.5884 301.7
[M+Na-2H]- 1780.5492 311.2
[M]+ 1759.5740 308.9
[M]- 1759.5750 308.9
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.