CID 129914

N-acetylglutaminylglutamine amide

Structural Information

Molecular Formula
C12H21N5O5
SMILES
CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N
InChI
InChI=1S/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/t7-,8-/m0/s1
InChIKey
KLQXKYZBJWERSF-YUMQZZPRSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

111
Patents

315.15427 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16155 174.3
[M+Na]+ 338.14349 174.2
[M-H]- 314.14699 172.2
[M+NH4]+ 333.18809 182.8
[M+K]+ 354.11743 175.9
[M+H-H2O]+ 298.15153 165.9
[M+HCOO]- 360.15247 194.3
[M+CH3COO]- 374.16812 221.3
[M+Na-2H]- 336.12894 167.9
[M]+ 315.15372 169.4
[M]- 315.15482 169.4
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