PubChemLite - Bdbm9572 (C38H46O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC[C@H]([C@H]([C@@H]([C@@H](COCC2=CC=C(C=C2)C)OCC3=CC=C(C=C3)C)O)O)OCC4=CC=C(C=C4)C

InChI

InChI=1S/C38H46O6/c1-27-5-13-31(14-6-27)21-41-25-35(43-23-33-17-9-29(3)10-18-33)37(39)38(40)36(44-24-34-19-11-30(4)12-20-34)26-42-22-32-15-7-28(2)8-16-32/h5-20,35-40H,21-26H2,1-4H3/t35-,36-,37-,38-/m1/s1

InChIKey

AEHKWDXPWMVZCP-SIMZDOAPSA-N

Compound name

(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]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]+	599.33675	252.5
[M+Na]+	621.31869	250.5
[M-H]-	597.32219	259.8
[M+NH4]+	616.36329	251.7
[M+K]+	637.29263	246.8
[M+H-H2O]+	581.32673	239.0
[M+HCOO]-	643.32767	264.4
[M+CH3COO]-	657.34332	259.3
[M+Na-2H]-	619.30414	244.7
[M]+	598.32892	257.3
[M]-	598.33002	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.33675

252.5

[M+Na]+

621.31869

250.5

[M-H]-

597.32219

259.8

[M+NH4]+

616.36329

251.7

[M+K]+

637.29263

246.8

[M+H-H2O]+

581.32673

239.0

[M+HCOO]-

643.32767

264.4

[M+CH3COO]-

657.34332

259.3

[M+Na-2H]-

619.30414

244.7

[M]+

598.32892

257.3

[M]-

598.33002

257.3

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

Bdbm9572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe