CID 71301152

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-6-(2-(4-(methylthio)phenyl)ethenyl)-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*)))-

Structural Information

Molecular Formula
C31H30N4O7S2
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=C(C=C5)SC)C(=O)O)C
InChI
InChI=1S/C31H30N4O7S2/c1-31(2)24(30(41)42)35-28(40)23(29(35)44-31)34-27(39)22(17-7-11-19(36)12-8-17)33-26(38)21-15-10-18(32-25(21)37)9-4-16-5-13-20(43-3)14-6-16/h4-15,22-24,29,36H,1-3H3,(H,32,37)(H,33,38)(H,34,39)(H,41,42)/b9-4+/t22-,23+,24-,29+/m0/s1
InChIKey
GQVXZXSRGHHROC-MPOCDSSESA-N
Compound name
(2S,5R,6R)-6-[[(2S)-2-(4-hydroxyphenyl)-2-[[6-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxo-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

634.1556 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.16288 247.3
[M+Na]+ 657.14482 244.6
[M-H]- 633.14832 250.7
[M+NH4]+ 652.18942 240.4
[M+K]+ 673.11876 242.9
[M+H-H2O]+ 617.15286 232.0
[M+HCOO]- 679.15380 246.0
[M+CH3COO]- 693.16945 264.0
[M+Na-2H]- 655.13027 241.3
[M]+ 634.15505 256.6
[M]- 634.15615 256.6
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.