CID 24846534

4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-2-oxo-6-(2-phenylethenyl)-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
C30H28N4O7S
SMILES
CC1([C@@H](N2[C@@H](S1)[C@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C4=CC=C(NC4=O)/C=C/C5=CC=CC=C5)C(=O)O)C
InChI
InChI=1S/C30H28N4O7S/c1-30(2)23(29(40)41)34-27(39)22(28(34)42-30)33-26(38)21(17-9-13-19(35)14-10-17)32-25(37)20-15-12-18(31-24(20)36)11-8-16-6-4-3-5-7-16/h3-15,21-23,28,35H,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H,40,41)/b11-8+/t21?,22-,23-,28-/m0/s1
InChIKey
ARDSTGQKDDOTHX-ZBFDBWRRSA-N
Compound name
(2S,5S,6S)-6-[[2-(4-hydroxyphenyl)-2-[[2-oxo-6-[(E)-2-phenylethenyl]-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

588.16785 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.17513 242.2
[M+Na]+ 611.15707 240.9
[M-H]- 587.16057 247.3
[M+NH4]+ 606.20167 237.0
[M+K]+ 627.13101 240.1
[M+H-H2O]+ 571.16511 226.3
[M+HCOO]- 633.16605 246.6
[M+CH3COO]- 647.18170 257.2
[M+Na-2H]- 609.14252 235.8
[M]+ 588.16730 250.1
[M]- 588.16840 250.1
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.