CID 6480315

(10s,13r,17r)-17-[(e,4s)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C29H48O
SMILES
CC[C@H](/C=C/C(C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20?,21-,22?,24?,25-,26?,27?,28+,29-/m1/s1
InChIKey
RTLUSWHIKFIQFU-JNCBRPDNSA-N
Compound name
(10S,13R,17R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.3705 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.37778 212.0
[M+Na]+ 435.35972 211.8
[M-H]- 411.36322 213.9
[M+NH4]+ 430.40432 230.7
[M+K]+ 451.33366 205.2
[M+H-H2O]+ 395.36776 205.1
[M+HCOO]- 457.36870 214.9
[M+CH3COO]- 471.38435 232.7
[M+Na-2H]- 433.34517 203.2
[M]+ 412.36995 203.6
[M]- 412.37105 203.6
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.