PubChemLite - 60507-44-0 (C33H31N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)O)N3CCCS(=O)(=O)O

InChI

InChI=1S/C33H30N2O8S2/c36-44(37,38)19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(39,40)41)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40,41)/p+1

InChIKey

IVGGVQXDRAUSOK-UHFFFAOYSA-O

Compound name

3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-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]+	648.15944	252.3
[M+Na]+	670.14138	258.6
[M-H]-	646.14488	263.5
[M+NH4]+	665.18598	251.9
[M+K]+	686.11532	249.6
[M+H-H2O]+	630.14942	248.3
[M+HCOO]-	692.15036	256.4
[M+CH3COO]-	706.16601	247.8
[M+Na-2H]-	668.12683	257.0
[M]+	647.15161	260.1
[M]-	647.15271	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.15944

252.3

[M+Na]+

670.14138

258.6

[M-H]-

646.14488

263.5

[M+NH4]+

665.18598

251.9

[M+K]+

686.11532

249.6

[M+H-H2O]+

630.14942

248.3

[M+HCOO]-

692.15036

256.4

[M+CH3COO]-

706.16601

247.8

[M+Na-2H]-

668.12683

257.0

[M]+

647.15161

260.1

[M]-

647.15271

260.1

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

60507-44-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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