CID 489949

5-[1-(3-carboxy-5-chloro-4-hydroxy-phenyl)-4-[(3s,5s,10s,13r,17r)-10,13-dimethyl-17-(1-methylheptyl)-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-chloro-2-hydroxy-benzoic acid

Structural Information

Molecular Formula
C45H60Cl2O6
SMILES
CCCCCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=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/C45H60Cl2O6/c1-5-6-7-8-10-26(2)35-15-16-36-32-14-13-30-21-27(17-19-44(30,3)37(32)18-20-45(35,36)4)11-9-12-31(28-22-33(42(50)51)40(48)38(46)24-28)29-23-34(43(52)53)41(49)39(47)25-29/h12,22-27,30,32,35-37,48-49H,5-11,13-21H2,1-4H3,(H,50,51)(H,52,53)/t26?,27-,30-,32?,35+,36?,37?,44-,45+/m0/s1
InChIKey
RAWIDIQFHWWRLF-STDKSVRRSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[(3S,5S,10S,13R,17R)-10,13-dimethyl-17-octan-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-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.3767 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.38398 279.3
[M+Na]+ 789.36592 277.8
[M-H]- 765.36942 281.3
[M+NH4]+ 784.41052 282.1
[M+K]+ 805.33986 270.4
[M+H-H2O]+ 749.37396 273.0
[M+HCOO]- 811.37490 265.0
[M+CH3COO]- 825.39055 286.3
[M+Na-2H]- 787.35137 264.0
[M]+ 766.37615 278.0
[M]- 766.37725 278.0
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.