CID 90657652

(3r,6r)-6-[(8s,9s,10r,13r,14s,17r)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptanoic acid

Structural Information

Molecular Formula
C29H46O3
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C(=O)O
InChI
InChI=1S/C29H46O3/c1-6-20(19(3)27(31)32)8-7-18(2)24-11-12-25-23-10-9-21-17-22(30)13-15-28(21,4)26(23)14-16-29(24,25)5/h17-20,23-26H,6-16H2,1-5H3,(H,31,32)/t18-,19?,20-,23+,24-,25+,26+,28+,29-/m1/s1
InChIKey
UAGBGBGSEJZUGT-QOBXYLSWSA-N
Compound name
(3R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-ethyl-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

442.3447 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 214.5
[M+Na]+ 465.33392 219.6
[M+NH4]+ 460.37852 224.2
[M+K]+ 481.30786 211.6
[M-H]- 441.33742 214.9
[M+Na-2H]- 463.31937 212.9
[M]+ 442.34415 215.2
[M]- 442.34525 215.2
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.