CID 145867624

2361573-80-8

Structural Information

Molecular Formula
C23H20N2O6S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O)CO
InChI
InChI=1S/C23H20N2O6S/c26-9-12-11-32-21-18(20(27)25(21)19(12)22(28)29)24-23(30)31-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17-18,21,26H,9-11H2,(H,24,30)(H,28,29)/t18-,21-/m1/s1
InChIKey
ZVAMIKJIXNQKCH-WIYYLYMNSA-N
Compound name
(6R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.10422 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.111496 199.4
[M+Na]+ 475.093438 202.0
[M-H]- 451.096944 203.3
[M+NH4]+ 470.138043 203.2
[M+K]+ 491.067378 201.5
[M+H-H2O]+ 435.101480 185.9
[M+HCOO]- 497.102421 206.6
[M+CH3COO]- 511.118071 232.1
[M+Na-2H]- 473.078886 198.2
[M]+ 452.10367142 211.1
[M]- 452.10476858 211.1
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.