PubChemLite - N,n'-bis-(2-(5-hydroxy-6-(azo-(4-cinnaminic acid))-7-naphthalensulfonic acid))urea (C41H32N6O11S2)

Structural Information

Molecular Formula

SMILES

CC(=O)/C=C/C1=CC=C(C=C1)N=NC2=C(C=C3C(=C2O)C=CC(=C3)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)/C=C/C(=O)C)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C41H32N6O11S2/c1-23(48)3-5-25-7-11-29(12-8-25)44-46-37-35(59(53,54)55)21-27-19-31(15-17-33(27)39(37)50)42-41(52)43-32-16-18-34-28(20-32)22-36(60(56,57)58)38(40(34)51)47-45-30-13-9-26(10-14-30)6-4-24(2)49/h3-22,50-51H,1-2H3,(H2,42,43,52)(H,53,54,55)(H,56,57,58)/b5-3+,6-4+,46-44?,47-45?

InChIKey

MVBBURIBZGDVGX-ILBQRSEMSA-N

Compound name

4-hydroxy-7-[[5-hydroxy-6-[[4-[(E)-3-oxobut-1-enyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[[4-[(E)-3-oxobut-1-enyl]phenyl]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]+	849.16432	280.3
[M+Na]+	871.14626	291.9
[M-H]-	847.14976	285.6
[M+NH4]+	866.19086	287.1
[M+K]+	887.12020	279.5
[M+H-H2O]+	831.15430	263.2
[M+HCOO]-	893.15524	287.6
[M+CH3COO]-	907.17089	290.1
[M+Na-2H]-	869.13171	309.0
[M]+	848.15649	326.1
[M]-	848.15759	326.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.16432

280.3

[M+Na]+

871.14626

291.9

[M-H]-

847.14976

285.6

[M+NH4]+

866.19086

287.1

[M+K]+

887.12020

279.5

[M+H-H2O]+

831.15430

263.2

[M+HCOO]-

893.15524

287.6

[M+CH3COO]-

907.17089

290.1

[M+Na-2H]-

869.13171

309.0

[M]+

848.15649

326.1

[M]-

848.15759

326.1

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

N,n'-bis-(2-(5-hydroxy-6-(azo-(4-cinnaminic acid))-7-naphthalensulfonic acid))urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe