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 248.4
[M+Na]+ 845.12008 256.7
[M-H]- 821.12358 241.2
[M+NH4]+ 840.16468 250.0
[M+K]+ 861.09402 241.8
[M+H-H2O]+ 805.12812 230.9
[M+HCOO]- 867.12906 251.2
[M+CH3COO]- 881.14471 254.3
[M+Na-2H]- 843.10553 250.8
[M]+ 822.13031 280.2
[M]- 822.13141 280.2
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.