PubChemLite - 4-[11-[(2,4-diaminopteridin-6-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]but-3-ynoic acid (C25H21N7O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21N7O2/c26-23-22-24(31-25(27)30-23)28-13-18(29-22)14-32-19-6-2-1-5-16(19)9-10-17-12-15(8-11-20(17)32)4-3-7-21(33)34/h1-2,5-6,8,11-13H,7,9-10,14H2,(H,33,34)(H4,26,27,28,30,31)

InChIKey

IAMSIRDIUTWDDH-UHFFFAOYSA-N

Compound name

4-[11-[(2,4-diaminopteridin-6-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]but-3-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]+	452.18294	214.4
[M+Na]+	474.16488	223.8
[M-H]-	450.16838	212.9
[M+NH4]+	469.20948	216.2
[M+K]+	490.13882	216.6
[M+H-H2O]+	434.17292	195.8
[M+HCOO]-	496.17386	219.3
[M+CH3COO]-	510.18951	217.3
[M+Na-2H]-	472.15033	215.9
[M]+	451.17511	204.3
[M]-	451.17621	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.18294

214.4

[M+Na]+

474.16488

223.8

[M-H]-

450.16838

212.9

[M+NH4]+

469.20948

216.2

[M+K]+

490.13882

216.6

[M+H-H2O]+

434.17292

195.8

[M+HCOO]-

496.17386

219.3

[M+CH3COO]-

510.18951

217.3

[M+Na-2H]-

472.15033

215.9

[M]+

451.17511

204.3

[M]-

451.17621

204.3

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]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]but-3-ynoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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