CID 163114367

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

Structural Information

Molecular Formula
C29H44O
SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)\C(C)C
InChI
InChI=1S/C29H44O/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/h7,14,16,18-20,24-27H,8-13,15,17H2,1-6H3/b21-7-/t20-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
VGJTXGHBABVZAB-SHONWSSPSA-N
Compound name
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-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

408.3392 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.34648 209.7
[M+Na]+ 431.32842 211.5
[M-H]- 407.33192 212.5
[M+NH4]+ 426.37302 228.7
[M+K]+ 447.30236 204.6
[M+H-H2O]+ 391.33646 202.5
[M+HCOO]- 453.33740 215.5
[M+CH3COO]- 467.35305 231.9
[M+Na-2H]- 429.31387 202.8
[M]+ 408.33865 204.2
[M]- 408.33975 204.2
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.