PubChemLite - 4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxybutanoic acid (C25H23N7O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C(N2CC4=CN=C5C(=N4)C(=NC(=N5)N)N)C=CC=C3OCCCC(=O)O

InChI

InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-16(29-22)14-32-18-6-2-1-5-15(18)10-11-17-19(32)7-3-8-20(17)35-12-4-9-21(33)34/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,33,34)(H4,26,27,28,30,31)

InChIKey

HGAHTWZANCLWNH-UHFFFAOYSA-N

Compound name

4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxybutanoic 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]+	470.19353	217.7
[M+Na]+	492.17547	226.1
[M-H]-	468.17897	220.8
[M+NH4]+	487.22007	220.4
[M+K]+	508.14941	223.3
[M+H-H2O]+	452.18351	204.5
[M+HCOO]-	514.18445	229.4
[M+CH3COO]-	528.20010	223.2
[M+Na-2H]-	490.16092	223.1
[M]+	469.18570	216.7
[M]-	469.18680	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19353

217.7

[M+Na]+

492.17547

226.1

[M-H]-

468.17897

220.8

[M+NH4]+

487.22007

220.4

[M+K]+

508.14941

223.3

[M+H-H2O]+

452.18351

204.5

[M+HCOO]-

514.18445

229.4

[M+CH3COO]-

528.20010

223.2

[M+Na-2H]-

490.16092

223.1

[M]+

469.18570

216.7

[M]-

469.18680

216.7

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

4-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxybutanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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