Ecabet (C20H28O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

InChIKey

IWCWQNVIUXZOMJ-MISYRCLQSA-N

Compound name

(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-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]+	381.173016	184.5
[M+Na]+	403.154958	189.8
[M-H]-	379.158464	185.4
[M+NH4]+	398.199563	201.2
[M+K]+	419.128898	186.4
[M+H-H2O]+	363.163000	180.4
[M+HCOO]-	425.163941	188.5
[M+CH3COO]-	439.179591	214.4
[M+Na-2H]-	401.140406	187.1
[M]+	380.16519142	185.1
[M]-	380.16628858	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.173016

184.5

[M+Na]+

403.154958

189.8

[M-H]-

379.158464

185.4

[M+NH4]+

398.199563

201.2

[M+K]+

419.128898

186.4

[M+H-H2O]+

363.163000

180.4

[M+HCOO]-

425.163941

188.5

[M+CH3COO]-

439.179591

214.4

[M+Na-2H]-

401.140406

187.1

[M]+

380.16519142

185.1

[M]-

380.16628858

185.1

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

Ecabet

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe