PubChemLite - Chembl344717 (C28H34N2O4)

Structural Information

Molecular Formula

SMILES

CN1C2C3(C(C4(C1C5(C4N(C3C2(C5C6=CC=CC=C6)CO)C)CO)CO)C7=CC=CC=C7)CO

InChI

InChI=1S/C28H34N2O4/c1-29-21-25(13-31)19(17-9-5-3-6-10-17)26(14-32)22(29)28(16-34)20(18-11-7-4-8-12-18)27(21,15-33)23(25)30(2)24(26)28/h3-12,19-24,31-34H,13-16H2,1-2H3

InChIKey

FJGMZMHZSGCYCP-UHFFFAOYSA-N

Compound name

[5,7,11-tris(hydroxymethyl)-3,9-dimethyl-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]+	463.25914	256.4
[M+Na]+	485.24108	257.5
[M-H]-	461.24458	253.0
[M+NH4]+	480.28568	260.7
[M+K]+	501.21502	256.8
[M+H-H2O]+	445.24912	235.6
[M+HCOO]-	507.25006	249.2
[M+CH3COO]-	521.26571	255.4
[M+Na-2H]-	483.22653	256.5
[M]+	462.25131	274.5
[M]-	462.25241	274.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.25914

256.4

[M+Na]+

485.24108

257.5

[M-H]-

461.24458

253.0

[M+NH4]+

480.28568

260.7

[M+K]+

501.21502

256.8

[M+H-H2O]+

445.24912

235.6

[M+HCOO]-

507.25006

249.2

[M+CH3COO]-

521.26571

255.4

[M+Na-2H]-

483.22653

256.5

[M]+

462.25131

274.5

[M]-

462.25241

274.5

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

Chembl344717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe