CID 172943707

(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

Structural Information

Molecular Formula
C16H17N5O7S2
SMILES
C=CC1CS[C@@H]2[C@@H](C(=O)N2C1C(=O)O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N
InChI
InChI=1S/C16H17N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5-6,10-11,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t6?,10-,11?,14-/m1/s1
InChIKey
DKLUAYTVVJBHSJ-KSDIPHNBSA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.05695 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.064226 199.3
[M+Na]+ 478.046168 196.4
[M-H]- 454.049674 198.9
[M+NH4]+ 473.090773 198.2
[M+K]+ 494.020108 197.2
[M+H-H2O]+ 438.054210 184.0
[M+HCOO]- 500.055151 201.6
[M+CH3COO]- 514.070801 235.9
[M+Na-2H]- 476.031616 193.8
[M]+ 455.05640142 207.1
[M]- 455.05749858 207.1
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.