CID 65126

Carnosic acid

Structural Information

Molecular Formula
C20H28O4
SMILES
CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O
InChI
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
InChIKey
QRYRORQUOLYVBU-VBKZILBWSA-N
Compound name
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

467
References

29187
Patents

332.19876 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 179.3
[M+Na]+ 355.18798 185.4
[M-H]- 331.19148 180.0
[M+NH4]+ 350.23258 197.5
[M+K]+ 371.16192 181.4
[M+H-H2O]+ 315.19602 174.5
[M+HCOO]- 377.19696 187.9
[M+CH3COO]- 391.21261 208.6
[M+Na-2H]- 353.17343 179.7
[M]+ 332.19821 176.1
[M]- 332.19931 176.1
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