PubChemLite - Carnosic acid (C20H28O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	333.20604	178.9
[M+Na]+	355.18798	188.7
[M+NH4]+	350.23258	188.8
[M+K]+	371.16192	180.0
[M-H]-	331.19148	179.6
[M+Na-2H]-	353.17343	182.1
[M]+	332.19821	180.6
[M]-	332.19931	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

178.9

[M+Na]+

355.18798

188.7

[M+NH4]+

350.23258

188.8

[M+K]+

371.16192

180.0

[M-H]-

331.19148

179.6

[M+Na-2H]-

353.17343

182.1

[M]+

332.19821

180.6

[M]-

332.19931

180.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carnosic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe