CID 521185

Alpha-caryophyllene alcohol

Structural Information

Molecular Formula
C15H26O
SMILES
CC1(CC2C(C1)C3(CCCC2(C3O)C)C)C
InChI
InChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3
InChIKey
MJYUBUQHKCAJQR-UHFFFAOYSA-N
Compound name
1,4,4,7-tetramethyltricyclo[5.3.1.02,6]undecan-11-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

8
Patents

222.19836 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 155.6
[M+Na]+ 245.187578 164.0
[M-H]- 221.191084 158.1
[M+NH4]+ 240.232183 185.8
[M+K]+ 261.161518 159.0
[M+H-H2O]+ 205.195620 152.8
[M+HCOO]- 267.196561 170.3
[M+CH3COO]- 281.212211 167.7
[M+Na-2H]- 243.173026 158.4
[M]+ 222.19781142 153.0
[M]- 222.19890858 153.0
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