CID 170455020

3-(acetyloxymethyl)-2-[2,4-dioxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-4-sulfanylbut-2-enoic acid

Structural Information

Molecular Formula
C16H16N2O7S2
SMILES
CC(=O)OCC(=C(C(=O)O)N1C(=O)C(C1=O)NC(=O)CC2=CC=CS2)CS
InChI
InChI=1S/C16H16N2O7S2/c1-8(19)25-6-9(7-26)13(16(23)24)18-14(21)12(15(18)22)17-11(20)5-10-3-2-4-27-10/h2-4,12,26H,5-7H2,1H3,(H,17,20)(H,23,24)
InChIKey
KSHKVGRJRGAHKG-UHFFFAOYSA-N
Compound name
3-(acetyloxymethyl)-2-[2,4-dioxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-4-sulfanylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0399 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.047176 193.6
[M+Na]+ 435.029118 192.4
[M-H]- 411.032624 195.2
[M+NH4]+ 430.073723 195.7
[M+K]+ 451.003058 192.9
[M+H-H2O]+ 395.037160 179.1
[M+HCOO]- 457.038101 198.2
[M+CH3COO]- 471.053751 221.6
[M+Na-2H]- 433.014566 185.0
[M]+ 412.03935142 205.5
[M]- 412.04044858 205.5
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.