CID 25203562

L-alanyl-gamma-d-glutamyl-meso-2,6-diaminoheptanedioate

Structural Information

Molecular Formula
C15H26N4O8
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)N
InChI
InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1
InChIKey
FMNCPUGORYYCEM-QCLAVDOMSA-N
Compound name
(2R,6S)-2-amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]heptanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

35
Patents

390.17505 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.18233 196.5
[M+Na]+ 413.16427 209.3
[M+NH4]+ 408.20887 204.5
[M+K]+ 429.13821 204.5
[M-H]- 389.16777 209.6
[M+Na-2H]- 411.14972 208.5
[M]+ 390.17450 201.9
[M]- 390.17560 201.9
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