CID 3059531

5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((2-(4-(((1-acetyl-4-hydroxy-2-pyrrolidinyl)carbonyl)amino)phenyl)-1,4-dihydro-4-oxo-5-pyrimidinyl)carbonyl)amino)phenylacetyl)amino)-3-(((1-(carboxymethyl)-1h-tetrazol-5-yl)thio)methyl)-8-oxo-, disodium salt, (6r-(6-alpha,7-beta(r*(2s*<4r*))))-

Structural Information

Molecular Formula
C37H35N11O11S2
SMILES
CC(=O)N1C[C@@H](C[C@H]1C(=O)NC2=CC=C(C=C2)C3=NC=C(C(=O)N3)C(=O)NC(C4=CC=CC=C4)C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6)CSC7=NN=NN7CC(=O)O)C(=O)O)O
InChI
InChI=1S/C37H35N11O11S2/c1-17(49)46-13-22(50)11-24(46)32(55)39-21-9-7-19(8-10-21)29-38-12-23(31(54)42-29)30(53)40-26(18-5-3-2-4-6-18)33(56)41-27-34(57)48-28(36(58)59)20(15-60-35(27)48)16-61-37-43-44-45-47(37)14-25(51)52/h2-10,12,22,24,26-27,35,50H,11,13-16H2,1H3,(H,39,55)(H,40,53)(H,41,56)(H,51,52)(H,58,59)(H,38,42,54)/t22-,24+,26?,27-,35-/m1/s1
InChIKey
HGINYMJYCZGPFA-FGGZXVKLSA-N
Compound name
(6R,7R)-7-[[2-[[2-[4-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]phenyl]-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-phenylacetyl]amino]-3-[[1-(carboxymethyl)tetrazol-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

873.1959 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.20318 279.5
[M+Na]+ 896.18512 288.7
[M+NH4]+ 891.22972 285.6
[M+K]+ 912.15906 284.7
[M-H]- 872.18862 280.7
[M+Na-2H]- 894.17057 295.9
[M]+ 873.19535 284.3
[M]- 873.19645 284.3
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.