CID 121513936

Glutamyl-valyl-glycine

Structural Information

Molecular Formula
C12H21N3O6
SMILES
CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C12H21N3O6/c1-6(2)10(12(21)14-5-9(18)19)15-11(20)7(13)3-4-8(16)17/h6-7,10H,3-5,13H2,1-2H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,10-/m0/s1
InChIKey
HQTDNEZTGZUWSY-XVKPBYJWSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

10471
Patents

303.14304 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.150316 171.3
[M+Na]+ 326.132258 171.7
[M-H]- 302.135764 167.4
[M+NH4]+ 321.176863 182.6
[M+K]+ 342.106198 173.0
[M+H-H2O]+ 286.140300 164.2
[M+HCOO]- 348.141241 187.7
[M+CH3COO]- 362.156891 209.8
[M+Na-2H]- 324.117706 165.4
[M]+ 303.14249142 168.5
[M]- 303.14358858 168.5
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