CID 442009

Carnosol

Structural Information

Molecular Formula
C20H26O4
SMILES
CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
InChI
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
InChIKey
XUSYGBPHQBWGAD-PJSUUKDQSA-N
Compound name
(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

227
References

6891
Patents

330.1831 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.190376 177.3
[M+Na]+ 353.172318 182.7
[M-H]- 329.175824 177.3
[M+NH4]+ 348.216923 197.5
[M+K]+ 369.146258 179.8
[M+H-H2O]+ 313.180360 169.8
[M+HCOO]- 375.181301 180.7
[M+CH3COO]- 389.196951 185.5
[M+Na-2H]- 351.157766 182.8
[M]+ 330.18255142 178.6
[M]- 330.18364858 178.6
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