PubChemLite - Merocyanin 540 (C26H33N3O6S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(=C/C=C/C=C\2/N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC

InChI

InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/b10-7+,23-15-

InChIKey

SKDUSRXOWAXOCO-DXDRQYPZSA-N

Compound name

3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic 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]+	548.18838	231.7
[M+Na]+	570.17032	237.0
[M-H]-	546.17382	232.6
[M+NH4]+	565.21492	234.5
[M+K]+	586.14426	228.6
[M+H-H2O]+	530.17836	224.7
[M+HCOO]-	592.17930	231.8
[M+CH3COO]-	606.19495	243.9
[M+Na-2H]-	568.15577	225.3
[M]+	547.18055	237.0
[M]-	547.18165	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.18838

231.7

[M+Na]+

570.17032

237.0

[M-H]-

546.17382

232.6

[M+NH4]+

565.21492

234.5

[M+K]+

586.14426

228.6

[M+H-H2O]+

530.17836

224.7

[M+HCOO]-

592.17930

231.8

[M+CH3COO]-

606.19495

243.9

[M+Na-2H]-

568.15577

225.3

[M]+

547.18055

237.0

[M]-

547.18165

237.0

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

Merocyanin 540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe