CID 194249

Petrosterol

Structural Information

Molecular Formula
C29H48O
SMILES
C[C@@H]1C[C@H]1[C@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI
InChI=1S/C29H48O/c1-18(24-16-20(24)3)6-7-19(2)25-10-11-26-23-9-8-21-17-22(30)12-14-28(21,4)27(23)13-15-29(25,26)5/h8,18-20,22-27,30H,6-7,9-17H2,1-5H3/t18-,19-,20-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
AOOVLQXWRHMRMX-BFPAFGTMSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-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

4
References

0
Patents

412.3705 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.37778 204.5
[M+Na]+ 435.35972 207.2
[M-H]- 411.36322 209.4
[M+NH4]+ 430.40432 218.0
[M+K]+ 451.33366 201.3
[M+H-H2O]+ 395.36776 198.4
[M+HCOO]- 457.36870 207.7
[M+CH3COO]- 471.38435 209.9
[M+Na-2H]- 433.34517 197.8
[M]+ 412.36995 200.1
[M]- 412.37105 200.1
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.