CID 24838427

10-ethyl-10-deaza-aminopterin

Structural Information

Molecular Formula
C21H23N7O5
SMILES
C1=CC(=CC=C1CCCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H23N7O5/c22-17-16-18(28-21(23)27-17)24-10-13(25-16)3-1-2-11-4-6-12(7-5-11)19(31)26-14(20(32)33)8-9-15(29)30/h4-7,10,14H,1-3,8-9H2,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,24,27,28)/t14-/m0/s1
InChIKey
FPFIFJSHLBDYCD-AWEZNQCLSA-N
Compound name
(2S)-2-[[4-[3-(2,4-diaminopteridin-6-yl)propyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

106
References

0
Patents

453.17606 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.18334 203.4
[M+Na]+ 476.16528 211.0
[M+NH4]+ 471.20988 203.9
[M+K]+ 492.13922 209.6
[M-H]- 452.16878 202.9
[M+Na-2H]- 474.15073 205.3
[M]+ 453.17551 203.4
[M]- 453.17661 203.4
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

No patent data available for this compound.