PubChemLite - 63815-95-2 (C28H33N2O4S2)

Structural Information

Molecular Formula

SMILES

CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CCC(=O)O)C=C3N(C4=C(S3)C=C(C(=C4)C)OC)CC

InChI

InChI=1S/C28H32N2O4S2/c1-7-19(13-26-29(8-2)20-11-17(3)22(33-5)15-24(20)35-26)14-27-30(10-9-28(31)32)21-12-18(4)23(34-6)16-25(21)36-27/h11-16H,7-10H2,1-6H3/p+1

InChIKey

ALIWBWQKZLYBKU-UHFFFAOYSA-O

Compound name

3-[2-[2-[(3-ethyl-6-methoxy-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic 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]+	526.19548	228.9
[M+Na]+	548.17742	236.8
[M-H]-	524.18092	234.1
[M+NH4]+	543.22202	238.6
[M+K]+	564.15136	224.2
[M+H-H2O]+	508.18546	225.7
[M+HCOO]-	570.18640	234.2
[M+CH3COO]-	584.20205	237.0
[M+Na-2H]-	546.16287	223.4
[M]+	525.18765	238.3
[M]-	525.18875	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.19548

228.9

[M+Na]+

548.17742

236.8

[M-H]-

524.18092

234.1

[M+NH4]+

543.22202

238.6

[M+K]+

564.15136

224.2

[M+H-H2O]+

508.18546

225.7

[M+HCOO]-

570.18640

234.2

[M+CH3COO]-

584.20205

237.0

[M+Na-2H]-

546.16287

223.4

[M]+

525.18765

238.3

[M]-

525.18875

238.3

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

63815-95-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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