PubChemLite - Methotrexate (C20H22N8O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

InChIKey

FBOZXECLQNJBKD-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-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]+	455.17861	202.2
[M+Na]+	477.16055	205.4
[M-H]-	453.16405	203.2
[M+NH4]+	472.20515	203.4
[M+K]+	493.13449	203.1
[M+H-H2O]+	437.16859	191.1
[M+HCOO]-	499.16953	216.9
[M+CH3COO]-	513.18518	244.4
[M+Na-2H]-	475.14600	204.1
[M]+	454.17078	201.3
[M]-	454.17188	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17861

202.2

[M+Na]+

477.16055

205.4

[M-H]-

453.16405

203.2

[M+NH4]+

472.20515

203.4

[M+K]+

493.13449

203.1

[M+H-H2O]+

437.16859

191.1

[M+HCOO]-

499.16953

216.9

[M+CH3COO]-

513.18518

244.4

[M+Na-2H]-

475.14600

204.1

[M]+

454.17078

201.3

[M]-

454.17188

201.3

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

Methotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe