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	174.3
[M+Na]+	323.19814	185.4
[M+NH4]+	318.24274	186.0
[M+K]+	339.17208	174.6
[M-H]-	299.20164	176.9
[M+Na-2H]-	321.18359	179.7
[M]+	300.20837	176.9
[M]-	300.20947	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.21620

174.3

[M+Na]+

323.19814

185.4

[M+NH4]+

318.24274

186.0

[M+K]+

339.17208

174.6

[M-H]-

299.20164

176.9

[M+Na-2H]-

321.18359

179.7

[M]+

300.20837

176.9

[M]-

300.20947

176.9

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