CID 612272

Schembl12152350

Structural Information

Molecular Formula
C31H52O
SMILES
CC(CCC(=C(C)C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
InChI
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h22-26,32H,9-19H2,1-8H3
InChIKey
CIBNJPPYSPYHDB-UHFFFAOYSA-N
Compound name
15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

979
Patents

440.40182 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.40910 209.2
[M+Na]+ 463.39104 212.6
[M-H]- 439.39454 212.8
[M+NH4]+ 458.43564 227.1
[M+K]+ 479.36498 208.7
[M+H-H2O]+ 423.39908 204.7
[M+HCOO]- 485.40002 208.6
[M+CH3COO]- 499.41567 236.6
[M+Na-2H]- 461.37649 204.1
[M]+ 440.40127 206.7
[M]- 440.40237 206.7
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