Sulfodehydroabietic acid disodium salt (C20H28O5S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@]2(CCC[C@H]3C(=O)OC)C)S(=O)(=O)O

InChI

InChI=1S/C20H28O5S/c1-12(2)15-10-13-7-8-16-14(19(21)25-4)6-5-9-20(16,3)17(13)11-18(15)26(22,23)24/h10-12,14,16H,5-9H2,1-4H3,(H,22,23,24)/t14-,16-,20-/m1/s1

InChIKey

SBJMXNNMKVDLSZ-AKCHCHLHSA-N

Compound name

(4bR,8R,8aR)-8-methoxycarbonyl-4b-methyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthrene-3-sulfonic 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]+	381.173016	185.4
[M+Na]+	403.154958	190.2
[M-H]-	379.158464	187.7
[M+NH4]+	398.199563	200.9
[M+K]+	419.128898	187.3
[M+H-H2O]+	363.163000	180.2
[M+HCOO]-	425.163941	191.0
[M+CH3COO]-	439.179591	216.3
[M+Na-2H]-	401.140406	186.7
[M]+	380.16519142	187.1
[M]-	380.16628858	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.173016

185.4

[M+Na]+

403.154958

190.2

[M-H]-

379.158464

187.7

[M+NH4]+

398.199563

200.9

[M+K]+

419.128898

187.3

[M+H-H2O]+

363.163000

180.2

[M+HCOO]-

425.163941

191.0

[M+CH3COO]-

439.179591

216.3

[M+Na-2H]-

401.140406

186.7

[M]+

380.16519142

187.1

[M]-

380.16628858

187.1

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

Sulfodehydroabietic acid disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe