PubChemLite - 10-ethyl-10-deaza-aminopterin (C21H23N7O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	454.18334	204.3
[M+Na]+	476.16528	207.9
[M-H]-	452.16878	203.6
[M+NH4]+	471.20988	205.2
[M+K]+	492.13922	203.6
[M+H-H2O]+	436.17332	193.3
[M+HCOO]-	498.17426	217.1
[M+CH3COO]-	512.18991	238.8
[M+Na-2H]-	474.15073	205.4
[M]+	453.17551	203.2
[M]-	453.17661	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18334

204.3

[M+Na]+

476.16528

207.9

[M-H]-

452.16878

203.6

[M+NH4]+

471.20988

205.2

[M+K]+

492.13922

203.6

[M+H-H2O]+

436.17332

193.3

[M+HCOO]-

498.17426

217.1

[M+CH3COO]-

512.18991

238.8

[M+Na-2H]-

474.15073

205.4

[M]+

453.17551

203.2

[M]-

453.17661

203.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

10-ethyl-10-deaza-aminopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe