PubChemLite - Dibenzyl-benzyloxy-dihydroxy-[?]one (C31H34N2O4)

Structural Information

Molecular Formula

SMILES

C1C[C@@]23C[C@H](C1N2C(=O)N([C@@H]([C@@H]([C@@H]3O)O)CC4=CC=CC=C4)CC5=CC=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C31H34N2O4/c34-28-26(18-22-10-4-1-5-11-22)32(20-23-12-6-2-7-13-23)30(36)33-25-16-17-31(33,29(28)35)19-27(25)37-21-24-14-8-3-9-15-24/h1-15,25-29,34-35H,16-21H2/t25?,26-,27-,28+,29+,31+/m1/s1

InChIKey

BIHUCLWSIWMAEN-VRIHHSKCSA-N

Compound name

(1S,2R,3S,4R,9R)-4,5-dibenzyl-2,3-dihydroxy-9-phenylmethoxy-5,7-diazatricyclo[6.2.2.01,7]dodecan-6-one

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]+	499.25914	227.3
[M+Na]+	521.24108	230.7
[M-H]-	497.24458	237.5
[M+NH4]+	516.28568	235.9
[M+K]+	537.21502	226.3
[M+H-H2O]+	481.24912	216.5
[M+HCOO]-	543.25006	237.8
[M+CH3COO]-	557.26571	232.6
[M+Na-2H]-	519.22653	221.0
[M]+	498.25131	222.0
[M]-	498.25241	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.25914

227.3

[M+Na]+

521.24108

230.7

[M-H]-

497.24458

237.5

[M+NH4]+

516.28568

235.9

[M+K]+

537.21502

226.3

[M+H-H2O]+

481.24912

216.5

[M+HCOO]-

543.25006

237.8

[M+CH3COO]-

557.26571

232.6

[M+Na-2H]-

519.22653

221.0

[M]+

498.25131

222.0

[M]-

498.25241

222.0

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

Dibenzyl-benzyloxy-dihydroxy-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe