CID 52931385

Strongylosterol

Structural Information

Molecular Formula
C30H50O
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)CC
InChI
InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,21-22,24-28,31H,3,7-10,12-19H2,1-2,4-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKey
NLVGXXWYWDSDAW-VHZNKUSHSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.38617 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 216.8
[M+Na]+ 449.37539 216.3
[M-H]- 425.37889 217.4
[M+NH4]+ 444.41999 234.3
[M+K]+ 465.34933 209.2
[M+H-H2O]+ 409.38343 209.9
[M+HCOO]- 471.38437 219.0
[M+CH3COO]- 485.40002 234.2
[M+Na-2H]- 447.36084 208.0
[M]+ 426.38562 209.1
[M]- 426.38672 209.1
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.