PubChemLite - 3'-fluoroaminopterin (C19H19FN8O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)F)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C19H19FN8O5/c20-10-5-8(17(31)26-12(18(32)33)3-4-13(29)30)1-2-11(10)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

SGJMILOGOMOIPG-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-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	197.3
[M+Na]+	481.13546	203.3
[M+NH4]+	476.18006	196.9
[M+K]+	497.10940	203.3
[M-H]-	457.13896	195.7
[M+Na-2H]-	479.12091	198.6
[M]+	458.14569	196.6
[M]-	458.14679	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15352

197.3

[M+Na]+

481.13546

203.3

[M+NH4]+

476.18006

196.9

[M+K]+

497.10940

203.3

[M-H]-

457.13896

195.7

[M+Na-2H]-

479.12091

198.6

[M]+

458.14569

196.6

[M]-

458.14679

196.6

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

3'-fluoroaminopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe