CID 71301150

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

Structural Information

Molecular Formula
C29H27N5O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=C(C=C3)O)NC(=O)C4=CC=C(NC4=O)/C=C/C5=CC=CC=N5)C(=O)O)C
InChI
InChI=1S/C29H27N5O7S/c1-29(2)22(28(40)41)34-26(39)21(27(34)42-29)33-25(38)20(15-6-11-18(35)12-7-15)32-24(37)19-13-10-17(31-23(19)36)9-8-16-5-3-4-14-30-16/h3-14,20-22,27,35H,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H,40,41)/b9-8+/t20-,21+,22-,27+/m0/s1
InChIKey
YVTHVENIZUMYRX-BMCGZGFHSA-N
Compound name
(2S,5R,6R)-6-[[(2S)-2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-2-pyridin-2-ylethenyl]-1H-pyridine-3-carbonyl]amino]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

589.16315 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.170426 241.5
[M+Na]+ 612.152368 240.5
[M-H]- 588.155874 245.6
[M+NH4]+ 607.196973 234.9
[M+K]+ 628.126308 239.7
[M+H-H2O]+ 572.160410 225.2
[M+HCOO]- 634.161351 245.0
[M+CH3COO]- 648.177001 257.0
[M+Na-2H]- 610.137816 235.6
[M]+ 589.16260142 249.4
[M]- 589.16369858 249.4
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.