CID 52931363

Sipalosterol

Structural Information

Molecular Formula
C31H52O
SMILES
CCC(C)C(=C)C(CC)C[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
InChI
InChI=1S/C31H52O/c1-8-20(3)22(5)23(9-2)18-21(4)27-12-13-28-26-11-10-24-19-25(32)14-16-30(24,6)29(26)15-17-31(27,28)7/h10,20-21,23,25-29,32H,5,8-9,11-19H2,1-4,6-7H3/t20?,21-,23?,25+,26+,27-,28+,29+,30+,31-/m1/s1
InChIKey
XRLIJRWJZTXDCV-ZDEFQHOLSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-ethyl-6-methyl-5-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

440.40182 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.40910 220.5
[M+Na]+ 463.39104 219.3
[M-H]- 439.39454 220.9
[M+NH4]+ 458.43564 237.3
[M+K]+ 479.36498 212.6
[M+H-H2O]+ 423.39908 214.0
[M+HCOO]- 485.40002 221.3
[M+CH3COO]- 499.41567 238.0
[M+Na-2H]- 461.37649 210.2
[M]+ 440.40127 212.6
[M]- 440.40237 212.6
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.