CID 14757095

24-methylenepollinasterol

Structural Information

Molecular Formula
C29H48O
SMILES
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5)O)C)C
InChI
InChI=1S/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19,21-25,30H,3,7-18H2,1-2,4-6H3
InChIKey
AIPIOTMFPXYEQS-UHFFFAOYSA-N
Compound name
12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

412.3705 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.37778 205.0
[M+Na]+ 435.35972 207.2
[M-H]- 411.36322 208.4
[M+NH4]+ 430.40432 221.7
[M+K]+ 451.33366 202.8
[M+H-H2O]+ 395.36776 199.6
[M+HCOO]- 457.36870 205.3
[M+CH3COO]- 471.38435 210.0
[M+Na-2H]- 433.34517 199.8
[M]+ 412.36995 200.7
[M]- 412.37105 200.7
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

patents stripe