PubChemLite - Gliotoxin (C13H14N2O4S2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O

InChI

InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1

InChIKey

FIVPIPIDMRVLAY-RBJBARPLSA-N

Compound name

(1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-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]+	327.04678	162.4
[M+Na]+	349.02872	169.6
[M-H]-	325.03222	156.2
[M+NH4]+	344.07332	184.2
[M+K]+	365.00266	165.9
[M+H-H2O]+	309.03676	159.2
[M+HCOO]-	371.03770	158.6
[M+CH3COO]-	385.05335	170.3
[M+Na-2H]-	347.01417	171.7
[M]+	326.03895	168.7
[M]-	326.04005	168.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.04678

162.4

[M+Na]+

349.02872

169.6

[M-H]-

325.03222

156.2

[M+NH4]+

344.07332

184.2

[M+K]+

365.00266

165.9

[M+H-H2O]+

309.03676

159.2

[M+HCOO]-

371.03770

158.6

[M+CH3COO]-

385.05335

170.3

[M+Na-2H]-

347.01417

171.7

[M]+

326.03895

168.7

[M]-

326.04005

168.7

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

Gliotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe