CID 152416

Pyroglutamylvaline

Structural Information

Molecular Formula
C10H16N2O4
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChI
InChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/t6-,8-/m0/s1
InChIKey
DTSWLLBBGHRXQH-XPUUQOCRSA-N
Compound name
(2S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

101
Patents

228.11101 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.11829 152.5
[M+Na]+ 251.10023 156.1
[M-H]- 227.10373 151.5
[M+NH4]+ 246.14483 168.7
[M+K]+ 267.07417 155.1
[M+H-H2O]+ 211.10827 146.3
[M+HCOO]- 273.10921 168.7
[M+CH3COO]- 287.12486 187.6
[M+Na-2H]- 249.08568 149.9
[M]+ 228.11046 147.9
[M]- 228.11156 147.9
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