CID 54688254

132182-69-5

Structural Information

Molecular Formula
C23H21N6O10S2
SMILES
CC(C)(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)/C=C/C4=CC(=O)C(=CN4O)[O-])C(=O)O
InChI
InChI=1S/C23H22N6O10S2/c1-23(2,21(36)37)39-27-14(11-8-41-22(24)25-11)17(32)26-15-18(33)29-16(20(34)35)9(7-40-19(15)29)3-4-10-5-12(30)13(31)6-28(10)38/h3-6,8,15,19,31,38H,7H2,1-2H3,(H2,24,25)(H,26,32)(H,34,35)(H,36,37)/p-1/b4-3+,27-14+
InChIKey
HLYONTDPYATMDZ-ROOZMPOGSA-M
Compound name
6-[(E)-2-[7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]ethenyl]-1-hydroxy-4-oxopyridin-3-olate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.07605 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.08333 228.2
[M+Na]+ 628.06527 233.6
[M-H]- 604.06877 227.2
[M+NH4]+ 623.10987 230.9
[M+K]+ 644.03921 226.1
[M+H-H2O]+ 588.07331 218.7
[M+HCOO]- 650.07425 232.6
[M+CH3COO]- 664.08990 258.6
[M+Na-2H]- 626.05072 246.8
[M]+ 605.07550 253.1
[M]- 605.07660 253.1
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.