PubChemLite - 93762-36-8 (C34H31N3O9S2)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC=C(C=C1)OC2=CC=CC=C2N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC=CC=C5)O

InChI

InChI=1S/C34H31N3O9S2/c1-4-34(2,3)23-14-16-24(17-15-23)46-28-13-9-8-12-26(28)36-37-31-29(48(43,44)45)19-22-18-25(47(40,41)42)20-27(30(22)32(31)38)35-33(39)21-10-6-5-7-11-21/h5-20,38H,4H2,1-3H3,(H,35,39)(H,40,41,42)(H,43,44,45)

InChIKey

RQAWHRHMPIPFDC-UHFFFAOYSA-N

Compound name

5-benzamido-4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic 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]+	690.15743	253.7
[M+Na]+	712.13937	255.0
[M-H]-	688.14287	262.9
[M+NH4]+	707.18397	250.7
[M+K]+	728.11331	252.1
[M+H-H2O]+	672.14741	242.1
[M+HCOO]-	734.14835	260.8
[M+CH3COO]-	748.16400	275.7
[M+Na-2H]-	710.12482	262.9
[M]+	689.14960	259.8
[M]-	689.15070	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.15743

253.7

[M+Na]+

712.13937

255.0

[M-H]-

688.14287

262.9

[M+NH4]+

707.18397

250.7

[M+K]+

728.11331

252.1

[M+H-H2O]+

672.14741

242.1

[M+HCOO]-

734.14835

260.8

[M+CH3COO]-

748.16400

275.7

[M+Na-2H]-

710.12482

262.9

[M]+

689.14960

259.8

[M]-

689.15070

259.8

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

93762-36-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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