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 208.3
[M+Na]+ 520.16634 209.9
[M-H]- 496.16984 209.5
[M+NH4]+ 515.21094 207.4
[M+K]+ 536.14028 209.2
[M+H-H2O]+ 480.17438 197.3
[M+HCOO]- 542.17532 223.3
[M+CH3COO]- 556.19097 255.1
[M+Na-2H]- 518.15179 210.3
[M]+ 497.17657 207.3
[M]- 497.17767 207.3
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.