CID 16077306

Schembl4346018

Structural Information

Molecular Formula
C16H15IN2O4S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)CI
InChI
InChI=1S/C16H15IN2O4S/c17-7-10-8-24-15-12(14(21)19(15)13(10)16(22)23)18-11(20)6-9-4-2-1-3-5-9/h1-5,12,15H,6-8H2,(H,18,20)(H,22,23)/t12-,15-/m1/s1
InChIKey
YOUKVPNVQSWCTL-IUODEOHRSA-N
Compound name
(6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

457.97974 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.98702 185.9
[M+Na]+ 480.96896 182.2
[M-H]- 456.97246 182.2
[M+NH4]+ 476.01356 186.7
[M+K]+ 496.94290 187.2
[M+H-H2O]+ 440.97700 168.2
[M+HCOO]- 502.97794 191.7
[M+CH3COO]- 516.99359 220.9
[M+Na-2H]- 478.95441 173.2
[M]+ 457.97919 191.6
[M]- 457.98029 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe