25317-45-7 (C37H30N4O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)O)S(=O)(=O)O)O)C)C

InChI

InChI=1S/C37H30N4O10S3/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48)

InChIKey

SIGHAVOYMKYMPO-UHFFFAOYSA-N

Compound name

7-hydroxy-8-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3-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]+	787.119676	273.9
[M+Na]+	809.101618	275.6
[M-H]-	785.105124	285.8
[M+NH4]+	804.146223	267.5
[M+K]+	825.075558	271.9
[M+H-H2O]+	769.109660	260.4
[M+HCOO]-	831.110601	280.3
[M+CH3COO]-	845.126251	294.0
[M+Na-2H]-	807.087066	291.3
[M]+	786.11185142	280.6
[M]-	786.11294858	280.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.119676

273.9

[M+Na]+

809.101618

275.6

[M-H]-

785.105124

285.8

[M+NH4]+

804.146223

267.5

[M+K]+

825.075558

271.9

[M+H-H2O]+

769.109660

260.4

[M+HCOO]-

831.110601

280.3

[M+CH3COO]-

845.126251

294.0

[M+Na-2H]-

807.087066

291.3

[M]+

786.11185142

280.6

[M]-

786.11294858

280.6

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

25317-45-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe