CID 499151

Nsc662196

Structural Information

Molecular Formula
C45H60F2O6
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C(=C5)F)O)C(=O)O)C6=CC(=C(C(=C6)F)O)C(=O)O)C)C
InChI
InChI=1S/C45H60F2O6/c1-25(2)8-6-9-26(3)35-14-15-36-32-13-12-30-20-27(16-18-44(30,4)37(32)17-19-45(35,36)5)10-7-11-31(28-21-33(42(50)51)40(48)38(46)23-28)29-22-34(43(52)53)41(49)39(47)24-29/h11,21-27,30,32,35-37,48-49H,6-10,12-20H2,1-5H3,(H,50,51)(H,52,53)
InChIKey
YHWMQVBDYBGGFC-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-5-fluoro-4-hydroxyphenyl)-4-[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]but-1-enyl]-3-fluoro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.4358 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.44308 280.0
[M+Na]+ 757.42502 276.6
[M-H]- 733.42852 279.3
[M+NH4]+ 752.46962 281.7
[M+K]+ 773.39896 270.6
[M+H-H2O]+ 717.43306 270.3
[M+HCOO]- 779.43400 270.2
[M+CH3COO]- 793.44965 286.8
[M+Na-2H]- 755.41047 262.4
[M]+ 734.43525 271.1
[M]- 734.43635 271.1
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.