PubChemLite - Diethyl methotrexate (C24H30N8O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30N8O5/c1-4-36-18(33)11-10-17(23(35)37-5-2)29-22(34)14-6-8-16(9-7-14)32(3)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,29,34)(H4,25,26,27,30,31)/t17-/m0/s1

InChIKey

MZRRIAJJDAPQRO-KRWDZBQOSA-N

Compound name

diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

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]+	511.24120	217.1
[M+Na]+	533.22314	224.0
[M+NH4]+	528.26774	217.4
[M+K]+	549.19708	222.3
[M-H]-	509.22664	218.0
[M+Na-2H]-	531.20859	219.6
[M]+	510.23337	217.4
[M]-	510.23447	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.24120

217.1

[M+Na]+

533.22314

224.0

[M+NH4]+

528.26774

217.4

[M+K]+

549.19708

222.3

[M-H]-

509.22664

218.0

[M+Na-2H]-

531.20859

219.6

[M]+

510.23337

217.4

[M]-

510.23447

217.4

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

Diethyl methotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe