CID 3059655

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((6-(4-(((1-acetyl-2-pyrrolidinyl)carbonyl)amino)phenyl)-1,2-dihydro-2-oxo-3-pyridinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2s-(2-alpha,5-alpha,6-beta(s*(r*))))-

Structural Information

Molecular Formula
C35H36N6O9S
SMILES
CC(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3=CC=C(C(=O)N3)C(=O)NC(C4=CC=C(C=C4)O)C(=O)NC5C6N(C5=O)C(C(S6)(C)C)C(=O)O
InChI
InChI=1S/C35H36N6O9S/c1-17(42)40-16-4-5-24(40)30(46)36-20-10-6-18(7-11-20)23-15-14-22(28(44)37-23)29(45)38-25(19-8-12-21(43)13-9-19)31(47)39-26-32(48)41-27(34(49)50)35(2,3)51-33(26)41/h6-15,24-27,33,43H,4-5,16H2,1-3H3,(H,36,46)(H,37,44)(H,38,45)(H,39,47)(H,49,50)
InChIKey
BPOLZHSGYYYTJR-UHFFFAOYSA-N
Compound name
6-[[2-[[6-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.22644 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.23372 250.5
[M+Na]+ 739.21566 257.4
[M-H]- 715.21916 250.8
[M+NH4]+ 734.26026 253.9
[M+K]+ 755.18960 250.7
[M+H-H2O]+ 699.22370 230.3
[M+HCOO]- 761.22464 255.0
[M+CH3COO]- 775.24029 258.2
[M+Na-2H]- 737.20111 264.7
[M]+ 716.22589 280.7
[M]- 716.22699 280.7
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.