CID 5746104

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

Structural Information

Molecular Formula
C23H27N9O6
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C23H27N9O6/c1-11(20(35)29-15(22(37)38)7-8-16(33)34)27-21(36)12-3-5-14(6-4-12)32(2)10-13-9-26-19-17(28-13)18(24)30-23(25)31-19/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,27,36)(H,29,35)(H,33,34)(H,37,38)(H4,24,25,26,30,31)/t11-,15-/m0/s1
InChIKey
CGUIHQSGDZKQFQ-NHYWBVRUSA-N
Compound name
(2S)-2-[[(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.20844 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.21572 216.3
[M+Na]+ 548.19766 216.7
[M-H]- 524.20116 217.2
[M+NH4]+ 543.24226 214.1
[M+K]+ 564.17160 216.5
[M+H-H2O]+ 508.20570 205.3
[M+HCOO]- 570.20664 229.6
[M+CH3COO]- 584.22229 261.6
[M+Na-2H]- 546.18311 243.1
[M]+ 525.20789 215.4
[M]- 525.20899 215.4
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.