PubChemLite - Bdbm9601 (C38H42O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H42O10/c1-43-37(41)31-17-13-29(14-18-31)21-45-25-33(47-23-27-9-5-3-6-10-27)35(39)36(40)34(48-24-28-11-7-4-8-12-28)26-46-22-30-15-19-32(20-16-30)38(42)44-2/h3-20,33-36,39-40H,21-26H2,1-2H3/t33-,34-,35-,36-/m1/s1

InChIKey

KCVGKHMVTMBGSD-MGXDLYCJSA-N

Compound name

methyl 4-[[(2R,3S,4S,5R)-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate

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]+	659.28508	256.4
[M+Na]+	681.26702	251.2
[M-H]-	657.27052	262.9
[M+NH4]+	676.31162	251.7
[M+K]+	697.24096	251.7
[M+H-H2O]+	641.27506	242.3
[M+HCOO]-	703.27600	267.2
[M+CH3COO]-	717.29165	264.1
[M+Na-2H]-	679.25247	249.3
[M]+	658.27725	262.9
[M]-	658.27835	262.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.28508

256.4

[M+Na]+

681.26702

251.2

[M-H]-

657.27052

262.9

[M+NH4]+

676.31162

251.7

[M+K]+

697.24096

251.7

[M+H-H2O]+

641.27506

242.3

[M+HCOO]-

703.27600

267.2

[M+CH3COO]-

717.29165

264.1

[M+Na-2H]-

679.25247

249.3

[M]+

658.27725

262.9

[M]-

658.27835

262.9

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

Bdbm9601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe