CID 163139890

(5s,8s,9r,10r,13r,14s,17r)-9-hydroxy-10,13-dimethyl-17-[(e,2r)-6-methylhept-3-en-2-yl]-5,6,7,8,11,12,14,15,16,17-decahydro-4h-cyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C27H42O2
SMILES
C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)O)C
InChI
InChI=1S/C27H42O2/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(28)13-14-26(20,5)27(24,29)16-15-25(22,23)4/h6,8,13-14,18-20,22-24,29H,7,9-12,15-17H2,1-5H3/b8-6+/t19-,20+,22-,23+,24+,25-,26+,27-/m1/s1
InChIKey
JKDSHICTFIWHOM-ZKSHBBJZSA-N
Compound name
(5S,8S,9R,10R,13R,14S,17R)-9-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.31848 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 204.7
[M+Na]+ 421.30770 207.6
[M-H]- 397.31120 206.5
[M+NH4]+ 416.35230 225.6
[M+K]+ 437.28164 200.7
[M+H-H2O]+ 381.31574 198.4
[M+HCOO]- 443.31668 209.5
[M+CH3COO]- 457.33233 225.1
[M+Na-2H]- 419.29315 200.3
[M]+ 398.31793 198.2
[M]- 398.31903 198.2
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.