CID 21140059

Glutamic acid der.

Structural Information

Molecular Formula
C17H20N6O5
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C(N=C2N)N
InChI
InChI=1S/C17H20N6O5/c18-14-10(8-21-17(19)23-14)7-20-11-3-1-9(2-4-11)15(26)22-12(16(27)28)5-6-13(24)25/h1-4,8,12,20H,5-7H2,(H,22,26)(H,24,25)(H,27,28)(H4,18,19,21,23)/t12-/m0/s1
InChIKey
PQXFYWOIMDJZMU-LBPRGKRZSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.1495 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15678 187.6
[M+Na]+ 411.13872 190.1
[M-H]- 387.14222 188.4
[M+NH4]+ 406.18332 192.5
[M+K]+ 427.11266 187.6
[M+H-H2O]+ 371.14676 177.3
[M+HCOO]- 433.14770 205.8
[M+CH3COO]- 447.16335 227.8
[M+Na-2H]- 409.12417 187.3
[M]+ 388.14895 183.9
[M]- 388.15005 183.9
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

No patent data available for this compound.