CID 25243252

Glionitrin a

Structural Information

Molecular Formula
C13H11N3O5S2
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

compound 2d structure
1
Annotation Hits

4
References

13
Patents

353.014 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.02128 166.1
[M+Na]+ 376.00322 175.1
[M+NH4]+ 371.04782 177.2
[M+K]+ 391.97716 167.3
[M-H]- 352.00672 164.1
[M+Na-2H]- 373.98867 165.9
[M]+ 353.01345 167.7
[M]- 353.01455 167.7
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

patents stripe