PubChemLite - 83221-37-8 (C29H29N5O8S2)

Structural Information

Molecular Formula

SMILES

CCC(COC1=C(C=C(C=C1)N=NC2=CC=C(C=C2)NC3=C(C=C(C=C3)S(=O)(=O)NS(=O)(=O)C4=CC=CC=C4)[N+](=O)[O-])C)O

InChI

InChI=1S/C29H29N5O8S2/c1-3-24(35)19-42-29-16-13-23(17-20(29)2)32-31-22-11-9-21(10-12-22)30-27-15-14-26(18-28(27)34(36)37)44(40,41)33-43(38,39)25-7-5-4-6-8-25/h4-18,24,30,33,35H,3,19H2,1-2H3

InChIKey

DWODUBDSHGGMAX-UHFFFAOYSA-N

Compound name

N-(benzenesulfonyl)-4-[4-[[4-(2-hydroxybutoxy)-3-methylphenyl]diazenyl]anilino]-3-nitrobenzenesulfonamide

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]+	640.15303	240.3
[M+Na]+	662.13497	238.6
[M-H]-	638.13847	250.8
[M+NH4]+	657.17957	237.8
[M+K]+	678.10891	229.8
[M+H-H2O]+	622.14301	231.0
[M+HCOO]-	684.14395	254.1
[M+CH3COO]-	698.15960	264.0
[M+Na-2H]-	660.12042	250.9
[M]+	639.14520	241.8
[M]-	639.14630	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.15303

240.3

[M+Na]+

662.13497

238.6

[M-H]-

638.13847

250.8

[M+NH4]+

657.17957

237.8

[M+K]+

678.10891

229.8

[M+H-H2O]+

622.14301

231.0

[M+HCOO]-

684.14395

254.1

[M+CH3COO]-

698.15960

264.0

[M+Na-2H]-

660.12042

250.9

[M]+

639.14520

241.8

[M]-

639.14630

241.8

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

83221-37-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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