CID 446307

Glycyl-l-alpha-amino-epsilon-pimelyl-d-alanine

Structural Information

Molecular Formula
C12H21N3O6
SMILES
C[C@H](C(=O)O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN
InChI
InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1
InChIKey
ZMQJQOKNTYQVHO-SFYZADRCSA-N
Compound name
(2S)-2-[(2-aminoacetyl)amino]-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14304 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.150316 170.8
[M+Na]+ 326.132258 171.4
[M-H]- 302.135764 166.8
[M+NH4]+ 321.176863 182.2
[M+K]+ 342.106198 172.0
[M+H-H2O]+ 286.140300 163.6
[M+HCOO]- 348.141241 188.2
[M+CH3COO]- 362.156891 208.7
[M+Na-2H]- 324.117706 166.2
[M]+ 303.14249142 168.6
[M]- 303.14358858 168.6
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

No patent data available for this compound.