PubChemLite - Pralatrexate (C23H23N7O5)

Structural Information

Molecular Formula

SMILES

C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1

InChIKey

OGSBUKJUDHAQEA-WMCAAGNKSA-N

Compound name

(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]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]+	478.18334	212.8
[M+Na]+	500.16528	219.8
[M+NH4]+	495.20988	210.0
[M+K]+	516.13922	214.9
[M-H]-	476.16878	204.2
[M+Na-2H]-	498.15073	210.7
[M]+	477.17551	209.7
[M]-	477.17661	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18334

212.8

[M+Na]+

500.16528

219.8

[M+NH4]+

495.20988

210.0

[M+K]+

516.13922

214.9

[M-H]-

476.16878

204.2

[M+Na-2H]-

498.15073

210.7

[M]+

477.17551

209.7

[M]-

477.17661

209.7

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

Pralatrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe