PubChemLite - 4-hydroxy-7-[({5-hydroxy-6-[(4-iodophenyl)diazenyl]-7-sulfo(2-naphthyl)}amino)carbonylamino]-3-[(4-iodophenyl)diazenyl]naphthalene-2-sulfonic acid (C33H22I2N6O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)I)S(=O)(=O)O)S(=O)(=O)O)I

InChI

InChI=1S/C33H22I2N6O9S2/c34-19-1-5-21(6-2-19)38-40-29-27(51(45,46)47)15-17-13-23(9-11-25(17)31(29)42)36-33(44)37-24-10-12-26-18(14-24)16-28(52(48,49)50)30(32(26)43)41-39-22-7-3-20(35)4-8-22/h1-16,42-43H,(H2,36,37,44)(H,45,46,47)(H,48,49,50)

InChIKey

RGMSKSMYQCIIHS-UHFFFAOYSA-N

Compound name

4-hydroxy-7-[[5-hydroxy-6-[(4-iodophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(4-iodophenyl)diazenyl]naphthalene-2-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]+	964.90518	285.5
[M+Na]+	986.88712	295.1
[M-H]-	962.89062	287.8
[M+NH4]+	981.93172	290.3
[M+K]+	1002.8611	286.0
[M+H-H2O]+	946.89516	272.1
[M+HCOO]-	1008.8961	290.8
[M+CH3COO]-	1022.9118	292.9
[M+Na-2H]-	984.87257	306.2
[M]+	963.89735	317.0
[M]-	963.89845	317.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

964.90518

285.5

[M+Na]+

986.88712

295.1

[M-H]-

962.89062

287.8

[M+NH4]+

981.93172

290.3

[M+K]+

1002.8611

286.0

[M+H-H2O]+

946.89516

272.1

[M+HCOO]-

1008.8961

290.8

[M+CH3COO]-

1022.9118

292.9

[M+Na-2H]-

984.87257

306.2

[M]+

963.89735

317.0

[M]-

963.89845

317.0

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

4-hydroxy-7-[({5-hydroxy-6-[(4-iodophenyl)diazenyl]-7-sulfo(2-naphthyl)}amino)carbonylamino]-3-[(4-iodophenyl)diazenyl]naphthalene-2-sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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