PubChemLite - 3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxypropanoic acid (C24H21N7O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C(N2CC4=CN=C5C(=N4)C(=NC(=N5)N)N)C=CC=C3OCCC(=O)O

InChI

InChI=1S/C24H21N7O3/c25-22-21-23(30-24(26)29-22)27-12-15(28-21)13-31-17-5-2-1-4-14(17)8-9-16-18(31)6-3-7-19(16)34-11-10-20(32)33/h1-9,12H,10-11,13H2,(H,32,33)(H4,25,26,27,29,30)

InChIKey

XMZAYCMYWCLHFW-UHFFFAOYSA-N

Compound name

3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxypropanoic 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]+	456.17788	213.9
[M+Na]+	478.15982	222.7
[M-H]-	454.16332	217.1
[M+NH4]+	473.20442	217.1
[M+K]+	494.13376	220.1
[M+H-H2O]+	438.16786	200.8
[M+HCOO]-	500.16880	225.9
[M+CH3COO]-	514.18445	219.7
[M+Na-2H]-	476.14527	219.7
[M]+	455.17005	212.6
[M]-	455.17115	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.17788

213.9

[M+Na]+

478.15982

222.7

[M-H]-

454.16332

217.1

[M+NH4]+

473.20442

217.1

[M+K]+

494.13376

220.1

[M+H-H2O]+

438.16786

200.8

[M+HCOO]-

500.16880

225.9

[M+CH3COO]-

514.18445

219.7

[M+Na-2H]-

476.14527

219.7

[M]+

455.17005

212.6

[M]-

455.17115

212.6

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

3-[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxypropanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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