PubChemLite - Einecs 282-043-7 (C21H21N3O15S4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O

InChI

InChI=1S/C21H21N3O15S4/c1-10-5-14(16(26)9-17(10)40(28,29)4-3-39-43(36,37)38)23-24-20-18(42(33,34)35)7-12-6-13(41(30,31)32)8-15(22-11(2)25)19(12)21(20)27/h5-9,26-27H,3-4H2,1-2H3,(H,22,25)(H,30,31,32)(H,33,34,35)(H,36,37,38)

InChIKey

HFTGCEMTELTRNL-UHFFFAOYSA-N

Compound name

5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methyl-4-(2-sulfooxyethylsulfonyl)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]+	683.99281	221.6
[M+Na]+	705.97475	233.4
[M-H]-	681.97825	224.3
[M+NH4]+	701.01935	227.3
[M+K]+	721.94869	220.4
[M+H-H2O]+	665.98279	211.3
[M+HCOO]-	727.98373	229.3
[M+CH3COO]-	741.99938	263.5
[M+Na-2H]-	703.96020	243.4
[M]+	682.98498	250.9
[M]-	682.98608	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.99281

221.6

[M+Na]+

705.97475

233.4

[M-H]-

681.97825

224.3

[M+NH4]+

701.01935

227.3

[M+K]+

721.94869

220.4

[M+H-H2O]+

665.98279

211.3

[M+HCOO]-

727.98373

229.3

[M+CH3COO]-

741.99938

263.5

[M+Na-2H]-

703.96020

243.4

[M]+

682.98498

250.9

[M]-

682.98608

250.9

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

Einecs 282-043-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe