CID 71301165

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-6-(2-(4-methoxyphenyl)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
C31H30N4O8S
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)OC)C(=O)O)C
InChI
InChI=1S/C31H30N4O8S/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
ZDHXQCJLQDDQPK-MPOCDSSESA-N
Compound name
(2S,5R,6R)-6-[[(2S)-2-(4-hydroxyphenyl)-2-[[6-[(E)-2-(4-methoxyphenyl)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

618.1784 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.18568 248.5
[M+Na]+ 641.16762 246.7
[M-H]- 617.17112 253.5
[M+NH4]+ 636.21222 242.0
[M+K]+ 657.14156 247.0
[M+H-H2O]+ 601.17566 232.5
[M+HCOO]- 663.17660 252.5
[M+CH3COO]- 677.19225 263.6
[M+Na-2H]- 639.15307 241.5
[M]+ 618.17785 258.2
[M]- 618.17895 258.2
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.