PubChemLite - Edatrexate (C22H25N7O5)

Structural Information

Molecular Formula

SMILES

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/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1

InChIKey

FSIRXIHZBIXHKT-MHTVFEQDSA-N

Compound name

(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-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]+	468.19898	208.3
[M+Na]+	490.18092	211.1
[M-H]-	466.18442	207.6
[M+NH4]+	485.22552	208.6
[M+K]+	506.15486	207.4
[M+H-H2O]+	450.18896	197.5
[M+HCOO]-	512.18990	219.8
[M+CH3COO]-	526.20555	242.7
[M+Na-2H]-	488.16637	207.9
[M]+	467.19115	207.0
[M]-	467.19225	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.19898

208.3

[M+Na]+

490.18092

211.1

[M-H]-

466.18442

207.6

[M+NH4]+

485.22552

208.6

[M+K]+

506.15486

207.4

[M+H-H2O]+

450.18896

197.5

[M+HCOO]-

512.18990

219.8

[M+CH3COO]-

526.20555

242.7

[M+Na-2H]-

488.16637

207.9

[M]+

467.19115

207.0

[M]-

467.19225

207.0

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

Edatrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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