CID 71301148

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-2-oxo-6-(2-(3-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=CN=CC=C5)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(16-6-10-18(35)11-7-16)32-24(37)19-12-9-17(31-23(19)36)8-5-15-4-3-13-30-14-15/h3-14,20-22,27,35H,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H,40,41)/b8-5+/t20-,21+,22-,27+/m0/s1
InChIKey
JYAPQLBSPFMOOS-VCRQTFKBSA-N
Compound name
(2S,5R,6R)-6-[[(2S)-2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-2-pyridin-3-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]+ 590.17043 241.5
[M+Na]+ 612.15237 240.5
[M-H]- 588.15587 245.6
[M+NH4]+ 607.19697 234.9
[M+K]+ 628.12631 239.7
[M+H-H2O]+ 572.16041 225.2
[M+HCOO]- 634.16135 245.0
[M+CH3COO]- 648.17700 257.0
[M+Na-2H]- 610.13782 235.6
[M]+ 589.16260 249.4
[M]- 589.16370 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.