CID 5746224

5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((5-(carboxymethyl)-1,3,4-thiadiazol-2-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
C33H30N10O10S3
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=C(S7)CC(=O)O)C(=O)O
InChI
InChI=1S/C33H30N10O10S3/c44-14-41-5-7-42(8-6-41)32-35-10-18-25(48)19(11-34-26(18)38-32)27(49)36-22(15-1-3-17(45)4-2-15)28(50)37-23-29(51)43-24(31(52)53)16(12-54-30(23)43)13-55-33-40-39-20(56-33)9-21(46)47/h1-4,10-11,14,22-23,30,45H,5-9,12-13H2,(H,36,49)(H,37,50)(H,46,47)(H,52,53)(H,34,35,38,48)
InChIKey
FJHZJEUKOARDAO-UHFFFAOYSA-N
Compound name
3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-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

822.13086 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.13814 272.1
[M+Na]+ 845.12008 280.6
[M+NH4]+ 840.16468 277.0
[M+K]+ 861.09402 277.8
[M-H]- 821.12358 272.1
[M+Na-2H]- 843.10553 290.4
[M]+ 822.13031 275.7
[M]- 822.13141 275.7
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.