CID 6610318

147859-80-1

Structural Information

Molecular Formula
C19H31N3O6
SMILES
CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
InChI
InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
InChIKey
XGWSRLSPWIEMLQ-YTFOTSKYSA-N
Compound name
methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

107
References

562
Patents

397.22128 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.22856 191.4
[M+Na]+ 420.21050 195.5
[M+NH4]+ 415.25510 193.8
[M+K]+ 436.18444 198.5
[M-H]- 396.21400 197.5
[M+Na-2H]- 418.19595 191.6
[M]+ 397.22073 193.9
[M]- 397.22183 193.9
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