CID 3049678

Glutamic acid, n-(n-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)glycyl)-, l-

Structural Information

Molecular Formula
C22H25N9O6
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C22H25N9O6/c1-31(10-12-8-25-19-17(27-12)18(23)29-22(24)30-19)13-4-2-11(3-5-13)20(35)26-9-15(32)28-14(21(36)37)6-7-16(33)34/h2-5,8,14H,6-7,9-10H2,1H3,(H,26,35)(H,28,32)(H,33,34)(H,36,37)(H4,23,24,25,29,30)/t14-/m0/s1
InChIKey
ICWQHCUXUVAVPJ-AWEZNQCLSA-N
Compound name
(2S)-2-[[2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.19278 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.20006 209.8
[M+Na]+ 534.18200 214.0
[M+NH4]+ 529.22660 208.3
[M+K]+ 550.15594 215.4
[M-H]- 510.18550 209.2
[M+Na-2H]- 532.16745 210.8
[M]+ 511.19223 208.9
[M]- 511.19333 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.