CID 10668972

Lepidiumterpenoid

Structural Information

Molecular Formula
C27H48O2
SMILES
CCCC(C)CCCC(C)C(=O)CC(C(C)C/C=C/C1=C(CCCC1(C)C)C)O
InChI
InChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+
InChIKey
JSSNFOHEHRIBDT-LICLKQGHSA-N
Compound name
(E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

404.36542 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.37270 209.1
[M+Na]+ 427.35464 208.7
[M-H]- 403.35814 208.5
[M+NH4]+ 422.39924 221.4
[M+K]+ 443.32858 204.8
[M+H-H2O]+ 387.36268 203.1
[M+HCOO]- 449.36362 219.1
[M+CH3COO]- 463.37927 231.0
[M+Na-2H]- 425.34009 199.5
[M]+ 404.36487 210.2
[M]- 404.36597 210.2
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