PubChemLite - 65293-88-1 (C21H34N2O7S3)

Structural Information

Molecular Formula

SMILES

C1CS/C(=C\C=C(\C#N)/S(=O)(=O)CCCCCCCCCCC(=O)O)/N1CCCS(=O)(=O)O

InChI

InChI=1S/C21H34N2O7S3/c22-18-19(11-12-20-23(14-15-31-20)13-9-17-33(28,29)30)32(26,27)16-8-6-4-2-1-3-5-7-10-21(24)25/h11-12H,1-10,13-17H2,(H,24,25)(H,28,29,30)/b19-11-,20-12-

InChIKey

HQQHVJAMQMCASB-YZLQMOBTSA-N

Compound name

11-[(Z,3Z)-1-cyano-3-[3-(3-sulfopropyl)-1,3-thiazolidin-2-ylidene]prop-1-enyl]sulfonylundecanoic 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]+	523.16011	233.4
[M+Na]+	545.14205	235.3
[M-H]-	521.14555	230.6
[M+NH4]+	540.18665	237.9
[M+K]+	561.11599	229.5
[M+H-H2O]+	505.15009	220.9
[M+HCOO]-	567.15103	227.8
[M+CH3COO]-	581.16668	236.3
[M+Na-2H]-	543.12750	228.6
[M]+	522.15228	232.0
[M]-	522.15338	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16011

233.4

[M+Na]+

545.14205

235.3

[M-H]-

521.14555

230.6

[M+NH4]+

540.18665

237.9

[M+K]+

561.11599

229.5

[M+H-H2O]+

505.15009

220.9

[M+HCOO]-

567.15103

227.8

[M+CH3COO]-

581.16668

236.3

[M+Na-2H]-

543.12750

228.6

[M]+

522.15228

232.0

[M]-

522.15338

232.0

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

65293-88-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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