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

literature stripe

Patent stripe

patents stripe