CID 132536260

(3s,8s,9s,13r,14s,17r)-13-methyl-17-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C27H42O
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4C3=CC[C@@H](C4)O)C
InChI
InChI=1S/C27H42O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,11,17,19,21,23-26,28H,3,6-7,9-10,12-16H2,1-2,4-5H3/t19-,21+,23-,24-,25-,26+,27-/m1/s1
InChIKey
UOWIXNACENDTIV-DPPILSNQSA-N
Compound name
(3S,8S,9S,13R,14S,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.32358 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.33086 202.9
[M+Na]+ 405.31280 203.7
[M-H]- 381.31630 204.5
[M+NH4]+ 400.35740 220.4
[M+K]+ 421.28674 196.9
[M+H-H2O]+ 365.32084 196.3
[M+HCOO]- 427.32178 207.9
[M+CH3COO]- 441.33743 225.5
[M+Na-2H]- 403.29825 195.7
[M]+ 382.32303 195.5
[M]- 382.32413 195.5
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.