7-methotrexate (C20H22N8O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=NC(=NC2=N1)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H22N8O5/c1-28(9-11-8-23-15-16(21)26-20(22)27-17(15)24-11)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)(H4,21,22,24,26,27)/t13-/m0/s1

InChIKey

UUVPYTIBUIBXTJ-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-7-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]+	455.178606	202.2
[M+Na]+	477.160548	205.4
[M-H]-	453.164054	203.2
[M+NH4]+	472.205153	203.4
[M+K]+	493.134488	203.1
[M+H-H2O]+	437.168590	191.1
[M+HCOO]-	499.169531	216.9
[M+CH3COO]-	513.185181	244.4
[M+Na-2H]-	475.145996	204.1
[M]+	454.17078142	201.3
[M]-	454.17187858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.178606

202.2

[M+Na]+

477.160548

205.4

[M-H]-

453.164054

203.2

[M+NH4]+

472.205153

203.4

[M+K]+

493.134488

203.1

[M+H-H2O]+

437.168590

191.1

[M+HCOO]-

499.169531

216.9

[M+CH3COO]-

513.185181

244.4

[M+Na-2H]-

475.145996

204.1

[M]+

454.17078142

201.3

[M]-

454.17187858

201.3

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

7-methotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe