Ns00116318 (C16H20N6O12S)

Structural Information

Molecular Formula

SMILES

C1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

InChI

InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7?,8-,9-,14?/m0/s1

InChIKey

VQUXYLXGOSJDJJ-SBPVCVGVSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2,4,6-trinitrocyclohexa-2,5-dien-1-yl)sulfanylpropan-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]+	521.093276	233.1
[M+Na]+	543.075218	237.8
[M-H]-	519.078724	244.1
[M+NH4]+	538.119823	241.1
[M+K]+	559.049158	235.0
[M+H-H2O]+	503.083260	210.7
[M+HCOO]-	565.084201	226.8
[M+CH3COO]-	579.099851	222.4
[M+Na-2H]-	541.060666	223.5
[M]+	520.08545142	214.5
[M]-	520.08654858	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.093276

233.1

[M+Na]+

543.075218

237.8

[M-H]-

519.078724

244.1

[M+NH4]+

538.119823

241.1

[M+K]+

559.049158

235.0

[M+H-H2O]+

503.083260

210.7

[M+HCOO]-

565.084201

226.8

[M+CH3COO]-

579.099851

222.4

[M+Na-2H]-

541.060666

223.5

[M]+

520.08545142

214.5

[M]-

520.08654858

214.5

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

Ns00116318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe