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]+	495.248976	264.2
[M+Na]+	517.230918	263.5
[M-H]-	493.234424	258.3
[M+NH4]+	512.275523	265.8
[M+K]+	533.204858	263.9
[M+H-H2O]+	477.238960	244.0
[M+HCOO]-	539.239901	254.3
[M+CH3COO]-	553.255551	261.5
[M+Na-2H]-	515.216366	264.4
[M]+	494.24115142	282.1
[M]-	494.24224858	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.248976

264.2

[M+Na]+

517.230918

263.5

[M-H]-

493.234424

258.3

[M+NH4]+

512.275523

265.8

[M+K]+

533.204858

263.9

[M+H-H2O]+

477.238960

244.0

[M+HCOO]-

539.239901

254.3

[M+CH3COO]-

553.255551

261.5

[M+Na-2H]-

515.216366

264.4

[M]+

494.24115142

282.1

[M]-

494.24224858

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