CID 6223

Gliotoxin

Structural Information

Molecular Formula
C13H14N2O4S2
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

compound 2d structure
7
Annotation Hits

659
References

6913
Patents

326.0395 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.