PubChemLite - 85462-89-1 (C22H29NO6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNCC(COC2=C(SC3=C2CCCC3)C(=O)O)O)OC

InChI

InChI=1S/C22H29NO6S/c1-27-17-8-7-14(11-18(17)28-2)9-10-23-12-15(24)13-29-20-16-5-3-4-6-19(16)30-21(20)22(25)26/h7-8,11,15,23-24H,3-6,9-10,12-13H2,1-2H3,(H,25,26)

InChIKey

ZEAYLDIDKJZRDX-UHFFFAOYSA-N

Compound name

3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-4,5,6,7-tetrahydro-1-benzothiophene-2-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]+	436.17885	201.0
[M+Na]+	458.16079	203.4
[M-H]-	434.16429	204.6
[M+NH4]+	453.20539	211.8
[M+K]+	474.13473	200.1
[M+H-H2O]+	418.16883	193.8
[M+HCOO]-	480.16977	212.5
[M+CH3COO]-	494.18542	226.2
[M+Na-2H]-	456.14624	197.7
[M]+	435.17102	206.0
[M]-	435.17212	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.17885

201.0

[M+Na]+

458.16079

203.4

[M-H]-

434.16429

204.6

[M+NH4]+

453.20539

211.8

[M+K]+

474.13473

200.1

[M+H-H2O]+

418.16883

193.8

[M+HCOO]-

480.16977

212.5

[M+CH3COO]-

494.18542

226.2

[M+Na-2H]-

456.14624

197.7

[M]+

435.17102

206.0

[M]-

435.17212

206.0

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

85462-89-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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