PubChemLite - 85462-88-0 (C21H27NO6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNCC(COC2=C(SC3=C2CCC3)C(=O)O)O)OC

InChI

InChI=1S/C21H27NO6S/c1-26-16-7-6-13(10-17(16)27-2)8-9-22-11-14(23)12-28-19-15-4-3-5-18(15)29-20(19)21(24)25/h6-7,10,14,22-23H,3-5,8-9,11-12H2,1-2H3,(H,24,25)

InChIKey

BCDBUZFKPMKUNG-UHFFFAOYSA-N

Compound name

3-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-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]+	422.16318	199.1
[M+Na]+	444.14512	203.0
[M-H]-	420.14862	203.9
[M+NH4]+	439.18972	212.5
[M+K]+	460.11906	200.0
[M+H-H2O]+	404.15316	193.2
[M+HCOO]-	466.15410	213.2
[M+CH3COO]-	480.16975	222.7
[M+Na-2H]-	442.13057	194.8
[M]+	421.15535	206.1
[M]-	421.15645	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.16318

199.1

[M+Na]+

444.14512

203.0

[M-H]-

420.14862

203.9

[M+NH4]+

439.18972

212.5

[M+K]+

460.11906

200.0

[M+H-H2O]+

404.15316

193.2

[M+HCOO]-

466.15410

213.2

[M+CH3COO]-

480.16975

222.7

[M+Na-2H]-

442.13057

194.8

[M]+

421.15535

206.1

[M]-

421.15645

206.1

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

85462-88-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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