CID 163112860

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

Structural Information

Molecular Formula
C27H40O
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
InChI
InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,13,15,17,19,22-25H,6,8-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
QZDFWWJJVPACDE-GYKMGIIDSA-N
Compound name
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.30792 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.31520 201.2
[M+Na]+ 403.29714 204.3
[M-H]- 379.30064 204.6
[M+NH4]+ 398.34174 221.6
[M+K]+ 419.27108 197.2
[M+H-H2O]+ 363.30518 194.0
[M+HCOO]- 425.30612 208.9
[M+CH3COO]- 439.32177 225.2
[M+Na-2H]- 401.28259 196.5
[M]+ 380.30737 195.8
[M]- 380.30847 195.8
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.