8(14)-abietenic acid (C20H32O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C

InChI

InChI=1S/C20H32O2/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/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20-/m1/s1

InChIKey

BTAURFWABMSODR-NZODBCNPSA-N

Compound name

(1R,4aR,4bS,7S,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-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]+	305.247506	176.6
[M+Na]+	327.229448	179.8
[M-H]-	303.232954	178.5
[M+NH4]+	322.274053	196.7
[M+K]+	343.203388	176.0
[M+H-H2O]+	287.237490	170.7
[M+HCOO]-	349.238431	185.0
[M+CH3COO]-	363.254081	207.0
[M+Na-2H]-	325.214896	176.3
[M]+	304.23968142	169.9
[M]-	304.24077858	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.247506

176.6

[M+Na]+

327.229448

179.8

[M-H]-

303.232954

178.5

[M+NH4]+

322.274053

196.7

[M+K]+

343.203388

176.0

[M+H-H2O]+

287.237490

170.7

[M+HCOO]-

349.238431

185.0

[M+CH3COO]-

363.254081

207.0

[M+Na-2H]-

325.214896

176.3

[M]+

304.23968142

169.9

[M]-

304.24077858

169.9

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

8(14)-abietenic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe