CID 3059689

5-thia-1-azabicyclo(4.2.0)oct-2-enecarboxylic acid, 7-(((((6-(4-(((1-acetyl-4-hydroxy-2-pyrrolidinyl)carbonyl)amino)phenyl)-1,2-dihydro-2-oxo-3-pyridinyl)carbonyl)amino)phenylacetyl)amino)-3-((acetyloxy)methyl)-8-oxo-, monosodium salt, (6r-(6-alpha,7-beta(r*(2s*,4r*))))-

Structural Information

Molecular Formula
C37H36N6O11S
SMILES
CC(=O)N1CC(CC1C(=O)NC2=CC=C(C=C2)C3=CC=C(C(=O)N3)C(=O)NC(C4=CC=CC=C4)C(=O)NC5C6N(C5=O)C(=C(CS6)COC(=O)C)C(=O)O)O
InChI
InChI=1S/C37H36N6O11S/c1-18(44)42-15-24(46)14-27(42)33(49)38-23-10-8-20(9-11-23)26-13-12-25(31(47)39-26)32(48)40-28(21-6-4-3-5-7-21)34(50)41-29-35(51)43-30(37(52)53)22(16-54-19(2)45)17-55-36(29)43/h3-13,24,27-29,36,46H,14-17H2,1-2H3,(H,38,49)(H,39,47)(H,40,48)(H,41,50)(H,52,53)
InChIKey
IIYBWRWPUBFXCJ-UHFFFAOYSA-N
Compound name
7-[[2-[[6-[4-[(1-acetyl-4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-phenylacetyl]amino]-3-(acetyloxymethyl)-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

772.21625 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.22353 267.9
[M+Na]+ 795.20547 274.2
[M+NH4]+ 790.25007 272.4
[M+K]+ 811.17941 271.3
[M-H]- 771.20897 266.9
[M+Na-2H]- 793.19092 287.4
[M]+ 772.21570 271.0
[M]- 772.21680 271.0
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.