PubChemLite - 70210-08-1 (C27H25N5O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCCN(C)S(=O)(=O)C1=CC2=C(C=C1)C(=C(C=C2)O)N=NC3=CC=C(C=C3)N=NC4=CC=CC=C4

InChI

InChI=1S/C27H25N5O5S/c1-19(33)37-17-16-32(2)38(35,36)24-13-14-25-20(18-24)8-15-26(34)27(25)31-30-23-11-9-22(10-12-23)29-28-21-6-4-3-5-7-21/h3-15,18,34H,16-17H2,1-2H3

InChIKey

QYPMQVPIDNIKAJ-UHFFFAOYSA-N

Compound name

2-[[6-hydroxy-5-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]sulfonyl-methylamino]ethyl acetate

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]+	532.16493	224.6
[M+Na]+	554.14687	228.5
[M-H]-	530.15037	239.0
[M+NH4]+	549.19147	231.2
[M+K]+	570.12081	226.3
[M+H-H2O]+	514.15491	211.7
[M+HCOO]-	576.15585	248.7
[M+CH3COO]-	590.17150	264.1
[M+Na-2H]-	552.13232	231.7
[M]+	531.15710	232.6
[M]-	531.15820	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.16493

224.6

[M+Na]+

554.14687

228.5

[M-H]-

530.15037

239.0

[M+NH4]+

549.19147

231.2

[M+K]+

570.12081

226.3

[M+H-H2O]+

514.15491

211.7

[M+HCOO]-

576.15585

248.7

[M+CH3COO]-

590.17150

264.1

[M+Na-2H]-

552.13232

231.7

[M]+

531.15710

232.6

[M]-

531.15820

232.6

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

70210-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe