PubChemLite - 3'-fluoromethotrexate (C20H21FN8O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21FN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m1/s1

InChIKey

OQUKMHFVJGOZDO-GFCCVEGCSA-N

Compound name

(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-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]+	473.16918	206.3
[M+Na]+	495.15112	210.6
[M-H]-	471.15462	206.4
[M+NH4]+	490.19572	207.1
[M+K]+	511.12506	207.8
[M+H-H2O]+	455.15916	194.6
[M+HCOO]-	517.16010	220.0
[M+CH3COO]-	531.17575	248.4
[M+Na-2H]-	493.13657	206.8
[M]+	472.16135	205.0
[M]-	472.16245	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16918

206.3

[M+Na]+

495.15112

210.6

[M-H]-

471.15462

206.4

[M+NH4]+

490.19572

207.1

[M+K]+

511.12506

207.8

[M+H-H2O]+

455.15916

194.6

[M+HCOO]-

517.16010

220.0

[M+CH3COO]-

531.17575

248.4

[M+Na-2H]-

493.13657

206.8

[M]+

472.16135

205.0

[M]-

472.16245

205.0

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

3'-fluoromethotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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