Glionitrin a (C13H11N3O5S2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)[C@@]23CC4=C(N2C(=O)[C@@]1(SS3)CO)C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1

InChIKey

VRFJINVAZRAFHH-STQMWFEESA-N

Compound name

(1S,11S)-11-(hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione

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]+	354.021276	162.6
[M+Na]+	376.003218	167.8
[M-H]-	352.006724	157.7
[M+NH4]+	371.047823	182.3
[M+K]+	391.977158	161.1
[M+H-H2O]+	336.011260	162.8
[M+HCOO]-	398.012201	161.9
[M+CH3COO]-	412.027851	205.9
[M+Na-2H]-	373.988666	176.5
[M]+	353.01345142	167.8
[M]-	353.01454858	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.021276

162.6

[M+Na]+

376.003218

167.8

[M-H]-

352.006724

157.7

[M+NH4]+

371.047823

182.3

[M+K]+

391.977158

161.1

[M+H-H2O]+

336.011260

162.8

[M+HCOO]-

398.012201

161.9

[M+CH3COO]-

412.027851

205.9

[M+Na-2H]-

373.988666

176.5

[M]+

353.01345142

167.8

[M]-

353.01454858

167.8

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

Glionitrin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe