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]+ 443.351976 216.3
[M+Na]+ 465.333918 216.0
[M-H]- 441.337424 217.0
[M+NH4]+ 460.378523 232.8
[M+K]+ 481.307858 210.6
[M+H-H2O]+ 425.341960 210.3
[M+HCOO]- 487.342901 218.3
[M+CH3COO]- 501.358551 235.7
[M+Na-2H]- 463.319366 207.9
[M]+ 442.34415142 210.2
[M]- 442.34524858 210.2
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.