PubChemLite - Chembl108244 (C25H37N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)COCCOCCOCCO)C)C3=NN(N=N3)C

InChI

InChI=1S/C25H37N5O6/c1-19-15-21(25-26-29-30(3)27-25)16-20(2)24(19)35-9-6-4-5-7-23-17-22(28-36-23)18-34-14-13-33-12-11-32-10-8-31/h15-17,31H,4-14,18H2,1-3H3

InChIKey

MVEWJFHUEZERFM-UHFFFAOYSA-N

Compound name

2-[2-[2-[[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethoxy]ethanol

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]+	504.28166	219.3
[M+Na]+	526.26360	225.4
[M-H]-	502.26710	222.6
[M+NH4]+	521.30820	220.9
[M+K]+	542.23754	222.1
[M+H-H2O]+	486.27164	207.0
[M+HCOO]-	548.27258	235.9
[M+CH3COO]-	562.28823	238.7
[M+Na-2H]-	524.24905	216.1
[M]+	503.27383	233.4
[M]-	503.27493	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28166

219.3

[M+Na]+

526.26360

225.4

[M-H]-

502.26710

222.6

[M+NH4]+

521.30820

220.9

[M+K]+

542.23754

222.1

[M+H-H2O]+

486.27164

207.0

[M+HCOO]-

548.27258

235.9

[M+CH3COO]-

562.28823

238.7

[M+Na-2H]-

524.24905

216.1

[M]+

503.27383

233.4

[M]-

503.27493

233.4

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

Chembl108244

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe