CID 11574067

(3r)-3-[(3s,8s,9s,10r,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]butanoic acid

Structural Information

Molecular Formula
C23H36O3
SMILES
C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C23H36O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h4,14,16-20,24H,5-13H2,1-3H3,(H,25,26)/t14-,16+,17+,18-,19+,20+,22+,23-/m1/s1
InChIKey
XAFQBISUIKGUJZ-IRJIZISJSA-N
Compound name
(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.26645 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.27373 192.7
[M+Na]+ 383.25567 195.2
[M-H]- 359.25917 193.6
[M+NH4]+ 378.30027 212.4
[M+K]+ 399.22961 189.6
[M+H-H2O]+ 343.26371 187.2
[M+HCOO]- 405.26465 197.4
[M+CH3COO]- 419.28030 215.0
[M+Na-2H]- 381.24112 189.2
[M]+ 360.26590 185.0
[M]- 360.26700 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.