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]+ 606.083326 228.2
[M+Na]+ 628.065268 233.6
[M-H]- 604.068774 227.2
[M+NH4]+ 623.109873 230.9
[M+K]+ 644.039208 226.1
[M+H-H2O]+ 588.073310 218.7
[M+HCOO]- 650.074251 232.6
[M+CH3COO]- 664.089901 258.6
[M+Na-2H]- 626.050716 246.8
[M]+ 605.07550142 253.1
[M]- 605.07659858 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.