PubChemLite - 2'-fluoroaminopterin (C19H19FN8O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NCC2=CN=C3C(=N2)C(=NC(=N3)N)N)F)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C19H19FN8O5/c20-11-5-8(1-2-10(11)17(31)26-12(18(32)33)3-4-13(29)30)23-6-9-7-24-16-14(25-9)15(21)27-19(22)28-16/h1-2,5,7,12,23H,3-4,6H2,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t12-/m0/s1

InChIKey

OSRHQFAITKCASI-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoyl]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]+	459.15352	201.7
[M+Na]+	481.13546	206.2
[M-H]-	457.13896	200.5
[M+NH4]+	476.18006	202.4
[M+K]+	497.10940	202.3
[M+H-H2O]+	441.14350	190.1
[M+HCOO]-	503.14444	215.2
[M+CH3COO]-	517.16009	242.8
[M+Na-2H]-	479.12091	203.3
[M]+	458.14569	198.8
[M]-	458.14679	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15352

201.7

[M+Na]+

481.13546

206.2

[M-H]-

457.13896

200.5

[M+NH4]+

476.18006

202.4

[M+K]+

497.10940

202.3

[M+H-H2O]+

441.14350

190.1

[M+HCOO]-

503.14444

215.2

[M+CH3COO]-

517.16009

242.8

[M+Na-2H]-

479.12091

203.3

[M]+

458.14569

198.8

[M]-

458.14679

198.8

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

2'-fluoroaminopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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