CID 86578692

(3s,9s,10s,13r,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethyl-hexyl]-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
C30H52O
SMILES
CC[C@H](CC[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/C30H52O/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/h11,20-22,24-27,31H,8-10,12-19H2,1-7H3/t21-,22-,24+,25-,26?,27?,28-,29+,30+/m1/s1
InChIKey
YVNSURFUNJWREX-CNYQHACGSA-N
Compound name
(3S,9S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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

428.40182 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.40910 216.5
[M+Na]+ 451.39104 217.1
[M-H]- 427.39454 217.5
[M+NH4]+ 446.43564 236.1
[M+K]+ 467.36498 210.7
[M+H-H2O]+ 411.39908 210.0
[M+HCOO]- 473.40002 218.6
[M+CH3COO]- 487.41567 234.5
[M+Na-2H]- 449.37649 209.0
[M]+ 428.40127 210.1
[M]- 428.40237 210.1
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.