PubChemLite - Chembl146604 (C26H30N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2C3(C4C5(C3NC6C2(C(C6(C5C7=CC=CC=C7)CO)N4)CO)CO)CO

InChI

InChI=1S/C26H30N2O4/c29-11-23-17(15-7-3-1-4-8-15)24(12-30)21-26(14-32)18(16-9-5-2-6-10-16)25(13-31,19(23)27-21)20(23)28-22(24)26/h1-10,17-22,27-32H,11-14H2

InChIKey

QZYOGXJVXIIOBX-UHFFFAOYSA-N

Compound name

[5,7,11-tris(hydroxymethyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol

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]+	435.22783	248.9
[M+Na]+	457.20977	249.2
[M-H]-	433.21327	243.4
[M+NH4]+	452.25437	252.8
[M+K]+	473.18371	247.7
[M+H-H2O]+	417.21781	228.8
[M+HCOO]-	479.21875	240.4
[M+CH3COO]-	493.23440	247.4
[M+Na-2H]-	455.19522	250.6
[M]+	434.22000	263.7
[M]-	434.22110	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.22783

248.9

[M+Na]+

457.20977

249.2

[M-H]-

433.21327

243.4

[M+NH4]+

452.25437

252.8

[M+K]+

473.18371

247.7

[M+H-H2O]+

417.21781

228.8

[M+HCOO]-

479.21875

240.4

[M+CH3COO]-

493.23440

247.4

[M+Na-2H]-

455.19522

250.6

[M]+

434.22000

263.7

[M]-

434.22110

263.7

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

Chembl146604

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe