PubChemLite - 4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxymethyl]benzoic acid (C29H23N7O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C(N2CC4=CN=C5C(=N4)C(=NC(=N5)N)N)C=CC=C3OCC6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C29H23N7O3/c30-26-25-27(35-29(31)34-26)32-14-20(33-25)15-36-22-5-2-1-4-18(22)12-13-21-23(36)6-3-7-24(21)39-16-17-8-10-19(11-9-17)28(37)38/h1-14H,15-16H2,(H,37,38)(H4,30,31,32,34,35)

InChIKey

UNFMAJNJYKDVER-UHFFFAOYSA-N

Compound name

4-[[11-[(2,4-diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]oxymethyl]benzoic 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]+	518.19348	231.2
[M+Na]+	540.17542	239.6
[M-H]-	516.17892	237.2
[M+NH4]+	535.22002	231.5
[M+K]+	556.14936	236.1
[M+H-H2O]+	500.18346	216.9
[M+HCOO]-	562.18440	242.3
[M+CH3COO]-	576.20005	235.8
[M+Na-2H]-	538.16087	236.1
[M]+	517.18565	229.2
[M]-	517.18675	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.19348

231.2

[M+Na]+

540.17542

239.6

[M-H]-

516.17892

237.2

[M+NH4]+

535.22002

231.5

[M+K]+

556.14936

236.1

[M+H-H2O]+

500.18346

216.9

[M+HCOO]-

562.18440

242.3

[M+CH3COO]-

576.20005

235.8

[M+Na-2H]-

538.16087

236.1

[M]+

517.18565

229.2

[M]-

517.18675

229.2

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]oxymethyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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