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 212.2
[M+Na]+ 534.18200 213.3
[M-H]- 510.18550 213.2
[M+NH4]+ 529.22660 210.7
[M+K]+ 550.15594 212.5
[M+H-H2O]+ 494.19004 201.0
[M+HCOO]- 556.19098 226.8
[M+CH3COO]- 570.20663 257.9
[M+Na-2H]- 532.16745 213.8
[M]+ 511.19223 211.5
[M]- 511.19333 211.5
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.