CID 125640

115035-46-6

Structural Information

Molecular Formula
C17H19N3O4
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@@H]3CCCN3C(=O)CN
InChI
InChI=1S/C17H19N3O4/c1-10-7-16(22)24-14-8-11(4-5-12(10)14)19-17(23)13-3-2-6-20(13)15(21)9-18/h4-5,7-8,13H,2-3,6,9,18H2,1H3,(H,19,23)/t13-/m0/s1
InChIKey
UTDVHCQTKWTQEA-ZDUSSCGKSA-N
Compound name
(2S)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

159
Patents

329.13754 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14482 176.2
[M+Na]+ 352.12676 182.6
[M-H]- 328.13026 182.9
[M+NH4]+ 347.17136 189.3
[M+K]+ 368.10070 180.1
[M+H-H2O]+ 312.13480 168.1
[M+HCOO]- 374.13574 195.7
[M+CH3COO]- 388.15139 213.3
[M+Na-2H]- 350.11221 176.9
[M]+ 329.13699 175.6
[M]- 329.13809 175.6
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