CID 121963

116507-04-1

Structural Information

Molecular Formula
C16H20N2O9S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@H](C2=O)OC)S(=O)(=O)C1)C(=O)N3CCC[C@H]3C(=O)O
InChI
InChI=1S/C16H20N2O9S/c1-8(19)27-6-9-7-28(24,25)15-12(26-2)14(21)18(15)11(9)13(20)17-5-3-4-10(17)16(22)23/h10,12,15H,3-7H2,1-2H3,(H,22,23)/t10-,12-,15+/m0/s1
InChIKey
SMZXYXKZTNLAKY-ITDIGPHOSA-N
Compound name
(2S)-1-[(6R,7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

35
Patents

416.08896 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09624 196.1
[M+Na]+ 439.07818 196.6
[M+NH4]+ 434.12278 194.8
[M+K]+ 455.05212 196.4
[M-H]- 415.08168 189.1
[M+Na-2H]- 437.06363 191.4
[M]+ 416.08841 192.7
[M]- 416.08951 192.7
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