CID 9589348

128658-09-3

Structural Information

Molecular Formula
C22H23N6O7S3
SMILES
CC(C(=O)O)O/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CC=[N+](C=C4)C)C(=O)O
InChI
InChI=1S/C22H22N6O7S3/c1-10(20(31)32)35-26-14(13-9-38-22(23)24-13)17(29)25-15-18(30)28-16(21(33)34)11(8-37-19(15)28)7-36-12-3-5-27(2)6-4-12/h3-6,9-10,15,19H,7-8H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-14+
InChIKey
GQIHZCHGOMYINO-VULFUBBASA-O
Compound name
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxyethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.07904 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.08632 217.8
[M+Na]+ 602.06826 212.3
[M-H]- 578.07176 217.8
[M+NH4]+ 597.11286 210.0
[M+K]+ 618.04220 206.4
[M+H-H2O]+ 562.07630 203.9
[M+HCOO]- 624.07724 213.0
[M+CH3COO]- 638.09289 248.6
[M+Na-2H]- 600.05371 217.3
[M]+ 579.07849 224.2
[M]- 579.07959 224.2
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.