CID 3067849

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

Structural Information

Molecular Formula
C21H23N9O6
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C21H23N9O6/c1-30(9-11-7-24-18-16(26-11)17(22)28-21(23)29-18)12-4-2-10(3-5-12)19(34)25-8-14(31)27-13(20(35)36)6-15(32)33/h2-5,7,13H,6,8-9H2,1H3,(H,25,34)(H,27,31)(H,32,33)(H,35,36)(H4,22,23,24,28,29)/t13-/m0/s1
InChIKey
PBRNCTGRMMCAGP-ZDUSSCGKSA-N
Compound name
(2S)-2-[[2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.17712 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.18440 205.7
[M+Na]+ 520.16634 210.2
[M+NH4]+ 515.21094 204.5
[M+K]+ 536.14028 211.8
[M-H]- 496.16984 205.2
[M+Na-2H]- 518.15179 207.0
[M]+ 497.17657 205.0
[M]- 497.17767 205.0
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.