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 264.0
[M+Na]+ 795.20547 269.1
[M-H]- 771.20897 263.7
[M+NH4]+ 790.25007 266.6
[M+K]+ 811.17941 259.7
[M+H-H2O]+ 755.21351 243.0
[M+HCOO]- 817.21445 267.5
[M+CH3COO]- 831.23010 270.4
[M+Na-2H]- 793.19092 280.8
[M]+ 772.21570 295.4
[M]- 772.21680 295.4
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.