CID 5745537

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

Structural Information

Molecular Formula
C30H30N12O7S2
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)C5=CNC6=NC(=NC=C6C5=O)N7CCNCC7)SC2)C(=O)O
InChI
InChI=1S/C30H30N12O7S2/c1-40-30(37-38-39-40)51-13-15-12-50-27-20(26(47)42(27)21(15)28(48)49)35-25(46)19(14-2-4-16(43)5-3-14)34-24(45)18-11-32-23-17(22(18)44)10-33-29(36-23)41-8-6-31-7-9-41/h2-5,10-11,19-20,27,31,43H,6-9,12-13H2,1H3,(H,34,45)(H,35,46)(H,48,49)(H,32,33,36,44)/t19?,20-,27-/m1/s1
InChIKey
KVPPMBFJOSHZJD-WLFVZUNHSA-N
Compound name
(6R,7R)-7-[[2-(4-hydroxyphenyl)-2-[(5-oxo-2-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-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

734.1802 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.18748 236.1
[M+Na]+ 757.16942 242.8
[M-H]- 733.17292 223.8
[M+NH4]+ 752.21402 235.6
[M+K]+ 773.14336 227.6
[M+H-H2O]+ 717.17746 216.6
[M+HCOO]- 779.17840 237.1
[M+CH3COO]- 793.19405 240.6
[M+Na-2H]- 755.15487 232.4
[M]+ 734.17965 262.0
[M]- 734.18075 262.0
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.