CID 5478616

[2-[(2e)-2-[1-(9-chloro-5-hydroxy-5-oxo-8-sulfamoyl-5$l^{6}-thia-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl)-2-(6-chloro-3-hydroxy-quinoxalin-2-yl)ethylidene]hydrazino]-2-oxo-ethyl]-trimethyl-ammonium

Structural Information

Molecular Formula
C22H23Cl2N8O6S2
SMILES
C[N+](C)(C)CC(=O)N/N=C(\CC1=NC2=C(C=C(C=C2)Cl)NC1=O)/C3=NC4=CC(=C(C=C4S(=N3)(=O)O)S(=O)(=O)N)Cl
InChI
InChI=1S/C22H22Cl2N8O6S2/c1-32(2,3)10-20(33)30-29-16(8-17-22(34)28-14-6-11(23)4-5-13(14)26-17)21-27-15-7-12(24)18(39(25,35)36)9-19(15)40(37,38)31-21/h4-7,9H,8,10H2,1-3H3,(H4-,25,27,28,30,31,33,34,35,36,37,38)/p+1
InChIKey
UFNIWWOIRNAJLW-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(8-chloro-2-hydroxy-2-oxo-9-sulfamoyl-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)ethylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.0559 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.06318 219.7
[M+Na]+ 652.04512 226.0
[M-H]- 628.04862 221.9
[M+NH4]+ 647.08972 220.3
[M+K]+ 668.01906 215.3
[M+H-H2O]+ 612.05316 216.3
[M+HCOO]- 674.05410 216.1
[M+CH3COO]- 688.06975 255.7
[M+Na-2H]- 650.03057 234.2
[M]+ 629.05535 226.2
[M]- 629.05645 226.2
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.