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 256.7
[M+Na]+ 739.21566 262.3
[M+NH4]+ 734.26026 260.5
[M+K]+ 755.18960 259.4
[M-H]- 715.21916 254.7
[M+Na-2H]- 737.20111 271.0
[M]+ 716.22589 258.9
[M]- 716.22699 258.9
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.