PubChemLite - Bdbm9603 (C36H42O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CO[C@H](COCC2=CC=C(C=C2)CO)[C@H]([C@@H]([C@@H](COCC3=CC=C(C=C3)CO)OCC4=CC=CC=C4)O)O

InChI

InChI=1S/C36H42O8/c37-19-27-11-15-31(16-12-27)21-41-25-33(43-23-29-7-3-1-4-8-29)35(39)36(40)34(44-24-30-9-5-2-6-10-30)26-42-22-32-17-13-28(20-38)14-18-32/h1-18,33-40H,19-26H2/t33-,34-,35-,36-/m1/s1

InChIKey

XVHHRLFERBKTML-MGXDLYCJSA-N

Compound name

(2R,3S,4S,5R)-1,6-bis[[4-(hydroxymethyl)phenyl]methoxy]-2,5-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]+	603.29524	244.7
[M+Na]+	625.27718	240.2
[M-H]-	601.28068	248.9
[M+NH4]+	620.32178	241.5
[M+K]+	641.25112	237.3
[M+H-H2O]+	585.28522	231.5
[M+HCOO]-	647.28616	254.7
[M+CH3COO]-	661.30181	251.3
[M+Na-2H]-	623.26263	239.4
[M]+	602.28741	247.2
[M]-	602.28851	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.29524

244.7

[M+Na]+

625.27718

240.2

[M-H]-

601.28068

248.9

[M+NH4]+

620.32178

241.5

[M+K]+

641.25112

237.3

[M+H-H2O]+

585.28522

231.5

[M+HCOO]-

647.28616

254.7

[M+CH3COO]-

661.30181

251.3

[M+Na-2H]-

623.26263

239.4

[M]+

602.28741

247.2

[M]-

602.28851

247.2

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

Bdbm9603

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe