CID 46937118

L-alanyl-n-[(1s,2r)-1-benzyl-2-hydroxypropyl]-l-alaninamide

Structural Information

Molecular Formula
C16H25N3O3
SMILES
C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
InChIKey
CPAOOGAUUDSJCS-FMSGJZPZSA-N
Compound name
(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

307.1896 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.19688 177.6
[M+Na]+ 330.17882 177.9
[M-H]- 306.18232 178.2
[M+NH4]+ 325.22342 189.7
[M+K]+ 346.15276 177.2
[M+H-H2O]+ 290.18686 169.8
[M+HCOO]- 352.18780 195.8
[M+CH3COO]- 366.20345 213.3
[M+Na-2H]- 328.16427 174.0
[M]+ 307.18905 173.7
[M]- 307.19015 173.7
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