PubChemLite - 67859-50-1 (C21H21N3O15S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C(C=C2C=C1NC(=O)CCS(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)O)O

InChI

InChI=1S/C21H21N3O15S4/c25-17-4-2-14(40(28,29)8-6-39-43(36,37)38)11-16(17)23-24-20-18(42(33,34)35)10-12-9-13(1-3-15(12)21(20)27)22-19(26)5-7-41(30,31)32/h1-4,9-11,25,27H,5-8H2,(H,22,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)

InChIKey

BEPTYIHQBVFIHL-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)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]+	683.99281	222.8
[M+Na]+	705.97475	234.0
[M-H]-	681.97825	225.0
[M+NH4]+	701.01935	228.1
[M+K]+	721.94869	221.7
[M+H-H2O]+	665.98279	211.6
[M+HCOO]-	727.98373	230.1
[M+CH3COO]-	741.99938	260.7
[M+Na-2H]-	703.96020	243.4
[M]+	682.98498	251.2
[M]-	682.98608	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.99281

222.8

[M+Na]+

705.97475

234.0

[M-H]-

681.97825

225.0

[M+NH4]+

701.01935

228.1

[M+K]+

721.94869

221.7

[M+H-H2O]+

665.98279

211.6

[M+HCOO]-

727.98373

230.1

[M+CH3COO]-

741.99938

260.7

[M+Na-2H]-

703.96020

243.4

[M]+

682.98498

251.2

[M]-

682.98608

251.2

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

67859-50-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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