PubChemLite - Bdbm9589 (C36H44N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=CC=C2)OCC3=CC=C(C=C3)CN)O)O)OCC4=CC=C(C=C4)CN

InChI

InChI=1S/C36H44N2O6/c37-19-27-11-15-31(16-12-27)23-43-33(25-41-21-29-7-3-1-4-8-29)35(39)36(40)34(26-42-22-30-9-5-2-6-10-30)44-24-32-17-13-28(20-38)14-18-32/h1-18,33-36,39-40H,19-26,37-38H2/t33-,34-,35-,36-/m1/s1

InChIKey

QBWLXOCQPOYMME-MGXDLYCJSA-N

Compound name

(2R,3S,4S,5R)-2,5-bis[[4-(aminomethyl)phenyl]methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol

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]+	601.32723	245.4
[M+Na]+	623.30917	240.7
[M-H]-	599.31267	251.2
[M+NH4]+	618.35377	242.9
[M+K]+	639.28311	237.2
[M+H-H2O]+	583.31721	231.8
[M+HCOO]-	645.31815	259.0
[M+CH3COO]-	659.33380	261.0
[M+Na-2H]-	621.29462	240.3
[M]+	600.31940	245.7
[M]-	600.32050	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.32723

245.4

[M+Na]+

623.30917

240.7

[M-H]-

599.31267

251.2

[M+NH4]+

618.35377

242.9

[M+K]+

639.28311

237.2

[M+H-H2O]+

583.31721

231.8

[M+HCOO]-

645.31815

259.0

[M+CH3COO]-

659.33380

261.0

[M+Na-2H]-

621.29462

240.3

[M]+

600.31940

245.7

[M]-

600.32050

245.7

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

Bdbm9589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe