CID 100516

10-deazaaminopterin

Structural Information

Molecular Formula
C20H21N7O5
SMILES
C1=CC(=CC=C1CCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKey
LGFLRHWJJKLPCC-ZDUSSCGKSA-N
Compound name
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

371
Patents

439.16043 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16771 199.2
[M+Na]+ 462.14965 207.0
[M+NH4]+ 457.19425 199.9
[M+K]+ 478.12359 205.8
[M-H]- 438.15315 198.7
[M+Na-2H]- 460.13510 201.4
[M]+ 439.15988 199.3
[M]- 439.16098 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe