PubChemLite - Mk-3402 (C15H19N9O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=NC=C1C2=C(C(=C(C=C2)S(=O)(=O)NC[C@@H](CN)O)S(=O)(=O)N)C3=NNN=N3)N

InChI

InChI=1S/C15H19N9O5S2/c16-5-9(25)7-20-31(28,29)11-3-2-10(8-1-4-12(17)19-6-8)13(14(11)30(18,26)27)15-21-23-24-22-15/h1-4,6,9,20,25H,5,7,16H2,(H2,17,19)(H2,18,26,27)(H,21,22,23,24)/t9-/m1/s1

InChIKey

FPDSKARHYNDHLY-SECBINFHSA-N

Compound name

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(6-aminopyridin-3-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

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]+	470.10234	197.9
[M+Na]+	492.08428	204.1
[M-H]-	468.08778	198.6
[M+NH4]+	487.12888	198.4
[M+K]+	508.05822	196.3
[M+H-H2O]+	452.09232	190.1
[M+HCOO]-	514.09326	204.2
[M+CH3COO]-	528.10891	232.9
[M+Na-2H]-	490.06973	202.5
[M]+	469.09451	195.6
[M]-	469.09561	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.10234

197.9

[M+Na]+

492.08428

204.1

[M-H]-

468.08778

198.6

[M+NH4]+

487.12888

198.4

[M+K]+

508.05822

196.3

[M+H-H2O]+

452.09232

190.1

[M+HCOO]-

514.09326

204.2

[M+CH3COO]-

528.10891

232.9

[M+Na-2H]-

490.06973

202.5

[M]+

469.09451

195.6

[M]-

469.09561

195.6

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

Mk-3402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe