PubChemLite - Chembl357018 (C28H34N2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2C3(C4C5(C3NC6C2(C(C6(C5C7=CC=C(C=C7)OC)CO)N4)CO)CO)CO

InChI

InChI=1S/C28H34N2O6/c1-35-17-7-3-15(4-8-17)19-25(11-31)21-27(13-33)20(16-5-9-18(36-2)10-6-16)28(14-34)23(29-21)26(19,12-32)24(28)30-22(25)27/h3-10,19-24,29-34H,11-14H2,1-2H3

InChIKey

AUKVOLYSEBFYHJ-UHFFFAOYSA-N

Compound name

[5,7,11-tris(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-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]+	495.24898	264.2
[M+Na]+	517.23092	263.5
[M-H]-	493.23442	258.3
[M+NH4]+	512.27552	265.8
[M+K]+	533.20486	263.9
[M+H-H2O]+	477.23896	244.0
[M+HCOO]-	539.23990	254.3
[M+CH3COO]-	553.25555	261.5
[M+Na-2H]-	515.21637	264.4
[M]+	494.24115	282.1
[M]-	494.24225	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.24898

264.2

[M+Na]+

517.23092

263.5

[M-H]-

493.23442

258.3

[M+NH4]+

512.27552

265.8

[M+K]+

533.20486

263.9

[M+H-H2O]+

477.23896

244.0

[M+HCOO]-

539.23990

254.3

[M+CH3COO]-

553.25555

261.5

[M+Na-2H]-

515.21637

264.4

[M]+

494.24115

282.1

[M]-

494.24225

282.1

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

Chembl357018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe