PubChemLite - 7-hydroxymethotrexate (C20H22N8O6)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=C(N=C(N=C2NC1=O)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1

InChIKey

HODZDDDNGRLGSI-NSHDSACASA-N

Compound name

(2S)-2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-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]+	471.17351	204.9
[M+Na]+	493.15545	208.5
[M-H]-	469.15895	205.1
[M+NH4]+	488.20005	204.9
[M+K]+	509.12939	206.1
[M+H-H2O]+	453.16349	194.4
[M+HCOO]-	515.16443	218.5
[M+CH3COO]-	529.18008	246.2
[M+Na-2H]-	491.14090	205.8
[M]+	470.16568	203.5
[M]-	470.16678	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.17351

204.9

[M+Na]+

493.15545

208.5

[M-H]-

469.15895

205.1

[M+NH4]+

488.20005

204.9

[M+K]+

509.12939

206.1

[M+H-H2O]+

453.16349

194.4

[M+HCOO]-

515.16443

218.5

[M+CH3COO]-

529.18008

246.2

[M+Na-2H]-

491.14090

205.8

[M]+

470.16568

203.5

[M]-

470.16678

203.5

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

7-hydroxymethotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe