CID 499125

Nsc658242

Structural Information

Molecular Formula
C46H62Cl2O6
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C)C
InChI
InChI=1S/C46H62Cl2O6/c1-26(2)9-8-10-27(3)36-15-16-37-33-14-13-31-21-28(17-19-45(31,4)38(33)18-20-46(36,37)5)11-6-7-12-32(29-22-34(43(51)52)41(49)39(47)24-29)30-23-35(44(53)54)42(50)40(48)25-30/h12,22-28,31,33,36-38,49-50H,6-11,13-21H2,1-5H3,(H,51,52)(H,53,54)
InChIKey
GZSKVAFZJUVSON-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pent-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.39233 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.39961 280.6
[M+Na]+ 803.38155 278.4
[M-H]- 779.38505 282.4
[M+NH4]+ 798.42615 282.9
[M+K]+ 819.35549 271.7
[M+H-H2O]+ 763.38959 275.0
[M+HCOO]- 825.39053 265.2
[M+CH3COO]- 839.40618 289.7
[M+Na-2H]- 801.36700 264.3
[M]+ 780.39178 279.3
[M]- 780.39288 279.3
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.