PubChemLite - Bdbm50115576 (C32H28N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CN2C(=NN=N2)C(=O)CC(=O)C3=CC(=CC(=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C32H28N4O5/c1-39-27-14-12-23(13-15-27)20-36-32(33-34-35-36)31(38)19-30(37)26-16-28(40-21-24-8-4-2-5-9-24)18-29(17-26)41-22-25-10-6-3-7-11-25/h2-18H,19-22H2,1H3

InChIKey

NACNDLHBITXCCD-UHFFFAOYSA-N

Compound name

1-[3,5-bis(phenylmethoxy)phenyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propane-1,3-dione

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]+	549.21328	231.1
[M+Na]+	571.19522	234.6
[M-H]-	547.19872	240.9
[M+NH4]+	566.23982	229.6
[M+K]+	587.16916	228.3
[M+H-H2O]+	531.20326	215.2
[M+HCOO]-	593.20420	246.4
[M+CH3COO]-	607.21985	236.1
[M+Na-2H]-	569.18067	229.2
[M]+	548.20545	235.4
[M]-	548.20655	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.21328

231.1

[M+Na]+

571.19522

234.6

[M-H]-

547.19872

240.9

[M+NH4]+

566.23982

229.6

[M+K]+

587.16916

228.3

[M+H-H2O]+

531.20326

215.2

[M+HCOO]-

593.20420

246.4

[M+CH3COO]-

607.21985

236.1

[M+Na-2H]-

569.18067

229.2

[M]+

548.20545

235.4

[M]-

548.20655

235.4

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

Bdbm50115576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe