CID 499150

Nsc662195

Structural Information

Molecular Formula
C42H56Cl2O7
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)(C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)O)C)C
InChI
InChI=1S/C42H56Cl2O7/c1-22(2)7-6-8-23(3)30-11-12-31-27-10-9-26-21-42(51,16-15-40(26,4)32(27)13-14-41(30,31)5)35(24-17-28(38(47)48)36(45)33(43)19-24)25-18-29(39(49)50)37(46)34(44)20-25/h17-20,22-23,26-27,30-32,35,45-46,51H,6-16,21H2,1-5H3,(H,47,48)(H,49,50)
InChIKey
APGMLQBPQFOIBI-UHFFFAOYSA-N
Compound name
5-[(3-carboxy-5-chloro-4-hydroxyphenyl)-[3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.34033 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.34761 264.4
[M+Na]+ 765.32955 264.4
[M-H]- 741.33305 266.2
[M+NH4]+ 760.37415 269.7
[M+K]+ 781.30349 259.8
[M+H-H2O]+ 725.33759 260.5
[M+HCOO]- 787.33853 249.2
[M+CH3COO]- 801.35418 280.4
[M+Na-2H]- 763.31500 252.1
[M]+ 742.33978 263.5
[M]- 742.34088 263.5
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.