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 259.6
[M+Na]+ 896.18512 266.2
[M-H]- 872.18862 254.2
[M+NH4]+ 891.22972 261.1
[M+K]+ 912.15906 254.7
[M+H-H2O]+ 856.19316 238.8
[M+HCOO]- 918.19410 261.8
[M+CH3COO]- 932.20975 264.7
[M+Na-2H]- 894.17057 262.6
[M]+ 873.19535 291.9
[M]- 873.19645 291.9
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.