CID 5746222

5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((1-(carboxymethyl)-1h-tetrazol-5-yl)thio)methyl)-7-(((((2-(4-formyl-1-piperazinyl)-1,5-dihydro-5-oxopyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-8-oxo-, disodium salt, (6r-(6-alpha,7-beta(r*)))-

Structural Information

Molecular Formula
C32H30N12O10S2
SMILES
C1CN(CCN1C=O)C2=NC=C3C(=O)C(=CNC3=N2)C(=O)NC(C4=CC=C(C=C4)O)C(=O)NC5C6N(C5=O)C(=C(CS6)CSC7=NN=NN7CC(=O)O)C(=O)O
InChI
InChI=1S/C32H30N12O10S2/c45-14-41-5-7-42(8-6-41)31-34-9-18-24(49)19(10-33-25(18)37-31)26(50)35-21(15-1-3-17(46)4-2-15)27(51)36-22-28(52)44-23(30(53)54)16(12-55-29(22)44)13-56-32-38-39-40-43(32)11-20(47)48/h1-4,9-10,14,21-22,29,46H,5-8,11-13H2,(H,35,50)(H,36,51)(H,47,48)(H,53,54)(H,33,34,37,49)
InChIKey
GSWSZNOBAWTSID-UHFFFAOYSA-N
Compound name
3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[[2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-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

806.1649 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.17218 244.4
[M+Na]+ 829.15412 250.1
[M-H]- 805.15762 233.1
[M+NH4]+ 824.19872 243.8
[M+K]+ 845.12806 234.2
[M+H-H2O]+ 789.16216 225.0
[M+HCOO]- 851.16310 245.1
[M+CH3COO]- 865.17875 248.3
[M+Na-2H]- 827.13957 241.3
[M]+ 806.16435 270.1
[M]- 806.16545 270.1
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.