PubChemLite - Methotrexate 5-methyl ester (C21H24N8O5)

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)OC)C(=O)O

InChI

InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(31)26-14(20(32)33)7-8-15(30)34-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,31)(H,32,33)(H4,22,23,24,27,28)/t14-/m0/s1

InChIKey

RYGFOBBTCUXHBB-AWEZNQCLSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-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]+	469.19423	207.1
[M+Na]+	491.17617	210.4
[M-H]-	467.17967	209.2
[M+NH4]+	486.22077	208.5
[M+K]+	507.15011	208.5
[M+H-H2O]+	451.18421	195.6
[M+HCOO]-	513.18515	223.0
[M+CH3COO]-	527.20080	248.4
[M+Na-2H]-	489.16162	208.9
[M]+	468.18640	208.2
[M]-	468.18750	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.19423

207.1

[M+Na]+

491.17617

210.4

[M-H]-

467.17967

209.2

[M+NH4]+

486.22077

208.5

[M+K]+

507.15011

208.5

[M+H-H2O]+

451.18421

195.6

[M+HCOO]-

513.18515

223.0

[M+CH3COO]-

527.20080

248.4

[M+Na-2H]-

489.16162

208.9

[M]+

468.18640

208.2

[M]-

468.18750

208.2

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

Methotrexate 5-methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe