PubChemLite - Deazaminopterin (C21H22N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CC3=C(C=C2)N=C(N=C3N)N

InChI

InChI=1S/C21H22N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h1-6,9,16,24H,7-8,10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t16-/m0/s1

InChIKey

IOLLERXPKZGYRA-INIZCTEOSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]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]+	439.17244	200.5
[M+Na]+	461.15438	207.2
[M+NH4]+	456.19898	202.0
[M+K]+	477.12832	205.4
[M-H]-	437.15788	201.7
[M+Na-2H]-	459.13983	202.8
[M]+	438.16461	200.8
[M]-	438.16571	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17244

200.5

[M+Na]+

461.15438

207.2

[M+NH4]+

456.19898

202.0

[M+K]+

477.12832

205.4

[M-H]-

437.15788

201.7

[M+Na-2H]-

459.13983

202.8

[M]+

438.16461

200.8

[M]-

438.16571

200.8

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

Deazaminopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe