CID 452666

Ala-val-gly

Structural Information

Molecular Formula
C10H19N3O4
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)N
InChI
InChI=1S/C10H19N3O4/c1-5(2)8(13-9(16)6(3)11)10(17)12-4-7(14)15/h5-6,8H,4,11H2,1-3H3,(H,12,17)(H,13,16)(H,14,15)/t6-,8-/m0/s1
InChIKey
VHAQSYHSDKERBS-XPUUQOCRSA-N
Compound name
2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25333
Patents

245.13756 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14484 159.4
[M+Na]+ 268.12678 161.4
[M-H]- 244.13028 157.3
[M+NH4]+ 263.17138 174.2
[M+K]+ 284.10072 162.5
[M+H-H2O]+ 228.13482 152.8
[M+HCOO]- 290.13576 178.4
[M+CH3COO]- 304.15141 201.2
[M+Na-2H]- 266.11223 155.9
[M]+ 245.13701 156.3
[M]- 245.13811 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.