CID 86578693

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

Structural Information

Molecular Formula
C30H50O
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@]1(CC[C@]3(C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C)C(C)C
InChI
InChI=1S/C30H50O/c1-8-22(20(2)3)10-9-21(4)25-13-14-26-27-12-11-23-19-24(31)15-16-29(23,6)30(27,7)18-17-28(25,26)5/h9-11,20-22,24-27,31H,8,12-19H2,1-7H3/b10-9+/t21-,22-,24+,25-,26?,27?,28-,29+,30+/m1/s1
InChIKey
KGUAABQBLDNVQO-ASGYMMFMSA-N
Compound name
(3S,9S,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.38617 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 215.3
[M+Na]+ 449.37539 216.3
[M-H]- 425.37889 216.3
[M+NH4]+ 444.41999 235.0
[M+K]+ 465.34933 209.3
[M+H-H2O]+ 409.38343 208.8
[M+HCOO]- 471.38437 217.6
[M+CH3COO]- 485.40002 233.2
[M+Na-2H]- 447.36084 207.8
[M]+ 426.38562 208.1
[M]- 426.38672 208.1
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.