PubChemLite - 6-[11-[(2,4-diaminopteridin-6-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]hex-5-ynoic acid (C27H25N7O2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C=CC(=C2)C#CCCCC(=O)O)N(C3=CC=CC=C31)CC4=CN=C5C(=N4)C(=NC(=N5)N)N

InChI

InChI=1S/C27H25N7O2/c28-25-24-26(33-27(29)32-25)30-15-20(31-24)16-34-21-8-5-4-7-18(21)11-12-19-14-17(10-13-22(19)34)6-2-1-3-9-23(35)36/h4-5,7-8,10,13-15H,1,3,9,11-12,16H2,(H,35,36)(H4,28,29,30,32,33)

InChIKey

VPEWJOQMWSHDFV-UHFFFAOYSA-N

Compound name

6-[11-[(2,4-diaminopteridin-6-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]hex-5-ynoic 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]+	480.21425	220.8
[M+Na]+	502.19619	229.4
[M-H]-	478.19969	219.0
[M+NH4]+	497.24079	221.7
[M+K]+	518.17013	222.0
[M+H-H2O]+	462.20423	201.9
[M+HCOO]-	524.20517	225.2
[M+CH3COO]-	538.22082	223.1
[M+Na-2H]-	500.18164	221.6
[M]+	479.20642	211.3
[M]-	479.20752	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.21425

220.8

[M+Na]+

502.19619

229.4

[M-H]-

478.19969

219.0

[M+NH4]+

497.24079

221.7

[M+K]+

518.17013

222.0

[M+H-H2O]+

462.20423

201.9

[M+HCOO]-

524.20517

225.2

[M+CH3COO]-

538.22082

223.1

[M+Na-2H]-

500.18164

221.6

[M]+

479.20642

211.3

[M]-

479.20752

211.3

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

6-[11-[(2,4-diaminopteridin-6-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]hex-5-ynoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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