CID 3067854

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

Structural Information

Molecular Formula
C20H21N9O6
SMILES
C1=CC(=CC=C1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C20H21N9O6/c21-16-15-17(29-20(22)28-16)24-7-11(26-15)6-23-10-3-1-9(2-4-10)18(33)25-8-13(30)27-12(19(34)35)5-14(31)32/h1-4,7,12,23H,5-6,8H2,(H,25,33)(H,27,30)(H,31,32)(H,34,35)(H4,21,22,24,28,29)/t12-/m0/s1
InChIKey
VPSRBWFQJWKFRV-LBPRGKRZSA-N
Compound name
(2S)-2-[[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.16147 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.16875 203.4
[M+Na]+ 506.15069 205.4
[M-H]- 482.15419 203.5
[M+NH4]+ 501.19529 202.5
[M+K]+ 522.12463 203.5
[M+H-H2O]+ 466.15873 192.5
[M+HCOO]- 528.15967 218.2
[M+CH3COO]- 542.17532 249.7
[M+Na-2H]- 504.13614 206.5
[M]+ 483.16092 200.9
[M]- 483.16202 200.9
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.