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 212.5
[M+Na]+ 548.19766 216.2
[M+NH4]+ 543.24226 210.8
[M+K]+ 564.17160 218.3
[M-H]- 524.20116 211.8
[M+Na-2H]- 546.18311 213.1
[M]+ 525.20789 211.5
[M]- 525.20899 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.