Ns00117276 (C16H20ClN5O10S)

Structural Information

Molecular Formula

SMILES

C1=CC(C(=CC1[N+](=O)[O-])[N+](=O)[O-])(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl

InChI

InChI=1S/C16H20ClN5O10S/c17-16(4-3-8(21(29)30)5-11(16)22(31)32)33-7-10(14(26)19-6-13(24)25)20-12(23)2-1-9(18)15(27)28/h3-5,8-10H,1-2,6-7,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

InChIKey

BPDOULKXPOUAPX-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-(1-chloro-2,4-dinitrocyclohexa-2,5-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	510.069226	221.2
[M+Na]+	532.051168	229.0
[M-H]-	508.054674	231.5
[M+NH4]+	527.095773	228.8
[M+K]+	548.025108	224.0
[M+H-H2O]+	492.059210	206.1
[M+HCOO]-	554.060151	217.1
[M+CH3COO]-	568.075801	224.4
[M+Na-2H]-	530.036616	212.4
[M]+	509.06140142	207.7
[M]-	509.06249858	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.069226

221.2

[M+Na]+

532.051168

229.0

[M-H]-

508.054674

231.5

[M+NH4]+

527.095773

228.8

[M+K]+

548.025108

224.0

[M+H-H2O]+

492.059210

206.1

[M+HCOO]-

554.060151

217.1

[M+CH3COO]-

568.075801

224.4

[M+Na-2H]-

530.036616

212.4

[M]+

509.06140142

207.7

[M]-

509.06249858

207.7

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

Ns00117276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe