PubChemLite - Dehydroabietic acid (C20H28O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C

InChI

InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1

InChIKey

NFWKVWVWBFBAOV-MISYRCLQSA-N

Compound name

(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-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]+	301.21620	173.8
[M+Na]+	323.19814	179.2
[M-H]-	299.20164	176.7
[M+NH4]+	318.24274	194.3
[M+K]+	339.17208	175.0
[M+H-H2O]+	283.20618	167.7
[M+HCOO]-	345.20712	185.3
[M+CH3COO]-	359.22277	206.1
[M+Na-2H]-	321.18359	175.6
[M]+	300.20837	170.1
[M]-	300.20947	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.21620

173.8

[M+Na]+

323.19814

179.2

[M-H]-

299.20164

176.7

[M+NH4]+

318.24274

194.3

[M+K]+

339.17208

175.0

[M+H-H2O]+

283.20618

167.7

[M+HCOO]-

345.20712

185.3

[M+CH3COO]-

359.22277

206.1

[M+Na-2H]-

321.18359

175.6

[M]+

300.20837

170.1

[M]-

300.20947

170.1

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

Dehydroabietic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe