CID 442347

Carotol

Structural Information

Molecular Formula
C15H26O
SMILES
CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C
InChI
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
InChIKey
XZYQCFABZDVOPN-ILXRZTDVSA-N
Compound name
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

337
Patents

222.19836 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.205636 151.4
[M+Na]+ 245.187578 156.0
[M-H]- 221.191084 155.3
[M+NH4]+ 240.232183 174.4
[M+K]+ 261.161518 155.3
[M+H-H2O]+ 205.195620 147.8
[M+HCOO]- 267.196561 167.2
[M+CH3COO]- 281.212211 191.0
[M+Na-2H]- 243.173026 153.1
[M]+ 222.19781142 145.7
[M]- 222.19890858 145.7
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.