CID 164085

2-desamino-2-methylaminopterin

Structural Information

Molecular Formula
C20H21N7O5
SMILES
CC1=NC2=NC=C(N=C2C(=N1)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H21N7O5/c1-10-24-17(21)16-18(25-10)23-9-13(26-16)8-22-12-4-2-11(3-5-12)19(30)27-14(20(31)32)6-7-15(28)29/h2-5,9,14,22H,6-8H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H2,21,23,24,25)/t14-/m0/s1
InChIKey
XOSWZVVCHBBRAM-AWEZNQCLSA-N
Compound name
(2S)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

439.16043 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16771 199.2
[M+Na]+ 462.14965 207.2
[M+NH4]+ 457.19425 200.0
[M+K]+ 478.12359 205.8
[M-H]- 438.15315 198.9
[M+Na-2H]- 460.13510 201.8
[M]+ 439.15988 199.4
[M]- 439.16098 199.4
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