CID 476627

5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-4-[(5r,6r,8s,9s,10s,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl]but-1-enyl]-3-chloro-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C45H60Cl2O6
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CCCC4)C)CCC=C(C5=CC(=C(C(=C5)Cl)O)C(=O)O)C6=CC(=C(C(=C6)Cl)O)C(=O)O)C
InChI
InChI=1S/C45H60Cl2O6/c1-25(2)10-8-11-26(3)34-15-16-36-31-20-27(35-14-6-7-18-44(35,4)37(31)17-19-45(34,36)5)12-9-13-30(28-21-32(42(50)51)40(48)38(46)23-28)29-22-33(43(52)53)41(49)39(47)24-29/h13,21-27,31,34-37,48-49H,6-12,14-20H2,1-5H3,(H,50,51)(H,52,53)/t26-,27-,31+,34-,35-,36+,37+,44+,45-/m1/s1
InChIKey
VSMBDWQSHPCRII-SSCWXVIESA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[(5R,6R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]but-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.3767 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.38398 276.9
[M+Na]+ 789.36592 275.2
[M-H]- 765.36942 279.0
[M+NH4]+ 784.41052 279.7
[M+K]+ 805.33986 268.6
[M+H-H2O]+ 749.37396 271.4
[M+HCOO]- 811.37490 261.8
[M+CH3COO]- 825.39055 287.2
[M+Na-2H]- 787.35137 261.0
[M]+ 766.37615 275.3
[M]- 766.37725 275.3
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.