CID 169444698

155386-25-7

Structural Information

Molecular Formula
C66H74Cl2N10O25
SMILES
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)C(CC(C)C)N(C)N=O)O)Cl)CO)O)O)(C)N)O
InChI
InChI=1S/C66H74Cl2N10O25/c1-23(2)12-35(78(5)77-97)59(90)75-49-51(84)26-7-10-38(32(67)14-26)99-40-16-28-17-41(55(40)103-65-56(54(87)53(86)42(22-79)101-65)102-44-21-66(4,70)57(88)24(3)98-44)100-39-11-8-27(15-33(39)68)52(85)50-63(94)74-48(64(95)96)31-18-29(80)19-37(82)45(31)30-13-25(6-9-36(30)81)46(60(91)76-50)73-61(92)47(28)72-58(89)34(20-43(69)83)71-62(49)93/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,79-82,84-88H,12,20-22,70H2,1-5H3,(H2,69,83)(H,71,93)(H,72,89)(H,73,92)(H,74,94)(H,75,90)(H,76,91)(H,95,96)
InChIKey
BQBWVAVIAXHHCG-UHFFFAOYSA-N
Compound name
48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-[methyl(nitroso)amino]pentanoyl]amino]-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1476.4204 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1477.4277 298.5
[M+Na]+ 1499.4096 309.4
[M-H]- 1475.4131 297.4
[M+NH4]+ 1494.4542 301.0
[M+K]+ 1515.3836 292.0
[M+H-H2O]+ 1459.4177 289.2
[M+HCOO]- 1521.4186 301.2
[M+CH3COO]- 1535.4343 302.2
[M+Na-2H]- 1497.3951 310.3
[M]+ 1476.4199 309.5
[M]- 1476.4209 309.5
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.