PubChemLite - Methotrexate-gamma-dimethylamide (C22H27N9O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C22H27N9O4/c1-30(2)16(32)9-8-15(21(34)35)27-20(33)12-4-6-14(7-5-12)31(3)11-13-10-25-19-17(26-13)18(23)28-22(24)29-19/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,33)(H,34,35)(H4,23,24,25,28,29)/t15-/m0/s1

InChIKey

BHFZGVOUGIGQGR-HNNXBMFYSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(dimethylamino)-5-oxopentanoic 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]+	482.22588	211.9
[M+Na]+	504.20782	214.4
[M-H]-	480.21132	215.4
[M+NH4]+	499.25242	213.2
[M+K]+	520.18176	213.3
[M+H-H2O]+	464.21586	200.2
[M+HCOO]-	526.21680	228.8
[M+CH3COO]-	540.23245	257.2
[M+Na-2H]-	502.19327	213.3
[M]+	481.21805	212.6
[M]-	481.21915	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22588

211.9

[M+Na]+

504.20782

214.4

[M-H]-

480.21132

215.4

[M+NH4]+

499.25242

213.2

[M+K]+

520.18176

213.3

[M+H-H2O]+

464.21586

200.2

[M+HCOO]-

526.21680

228.8

[M+CH3COO]-

540.23245

257.2

[M+Na-2H]-

502.19327

213.3

[M]+

481.21805

212.6

[M]-

481.21915

212.6

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

Methotrexate-gamma-dimethylamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe