CID 71301154

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-6-(2-(4-(methylsulfonyl)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
C31H30N4O9S2
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)S(=O)(=O)C)C(=O)O)C
InChI
InChI=1S/C31H30N4O9S2/c1-31(2)24(30(41)42)35-28(40)23(29(35)45-31)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(14-6-16)46(3,43)44/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
VWIGZRXQVGHAAC-MPOCDSSESA-N
Compound name
(2S,5R,6R)-6-[[(2S)-2-(4-hydroxyphenyl)-2-[[6-[(E)-2-(4-methylsulfonylphenyl)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

666.14545 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.15273 252.8
[M+Na]+ 689.13467 248.9
[M-H]- 665.13817 255.9
[M+NH4]+ 684.17927 244.0
[M+K]+ 705.10861 249.2
[M+H-H2O]+ 649.14271 238.0
[M+HCOO]- 711.14365 250.4
[M+CH3COO]- 725.15930 268.1
[M+Na-2H]- 687.12012 249.7
[M]+ 666.14490 262.6
[M]- 666.14600 262.6
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.