CID 90659181

N-desmethyl-gliotoxin

Structural Information

Molecular Formula
C12H12N2O4S2
SMILES
C1C2=CC=C[C@@H]([C@H]2N3C14C(=O)NC(C3=O)(SS4)CO)O
InChI
InChI=1S/C12H12N2O4S2/c15-5-11-10(18)14-8-6(2-1-3-7(8)16)4-12(14,20-19-11)9(17)13-11/h1-3,7-8,15-16H,4-5H2,(H,13,17)/t7-,8-,11?,12?/m0/s1
InChIKey
XBSZMUDABCOEST-DVXAYSFTSA-N
Compound name
(7S,8S)-7-hydroxy-11-(hydroxymethyl)-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
2
Annotation Hits

1
References

0
Patents

312.02383 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03111 157.6
[M+Na]+ 335.01305 164.3
[M-H]- 311.01655 150.1
[M+NH4]+ 330.05765 179.2
[M+K]+ 350.98699 160.1
[M+H-H2O]+ 295.02109 154.8
[M+HCOO]- 357.02203 152.9
[M+CH3COO]- 371.03768 165.1
[M+Na-2H]- 332.99850 167.9
[M]+ 312.02328 161.8
[M]- 312.02438 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.