PubChemLite - Bdbm9602 (C36H38O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H38O10/c37-33(31(45-21-25-7-3-1-4-8-25)23-43-19-27-11-15-29(16-12-27)35(39)40)34(38)32(46-22-26-9-5-2-6-10-26)24-44-20-28-13-17-30(18-14-28)36(41)42/h1-18,31-34,37-38H,19-24H2,(H,39,40)(H,41,42)/t31-,32-,33-,34-/m1/s1

InChIKey

NBGTVKUIAHMTEZ-YFRBGRBWSA-N

Compound name

4-[[(2R,3S,4S,5R)-6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid

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]+	631.25378	245.4
[M+Na]+	653.23572	240.1
[M-H]-	629.23922	249.7
[M+NH4]+	648.28032	240.4
[M+K]+	669.20966	239.7
[M+H-H2O]+	613.24376	232.4
[M+HCOO]-	675.24470	254.1
[M+CH3COO]-	689.26035	256.5
[M+Na-2H]-	651.22117	238.8
[M]+	630.24595	248.2
[M]-	630.24705	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.25378

245.4

[M+Na]+

653.23572

240.1

[M-H]-

629.23922

249.7

[M+NH4]+

648.28032

240.4

[M+K]+

669.20966

239.7

[M+H-H2O]+

613.24376

232.4

[M+HCOO]-

675.24470

254.1

[M+CH3COO]-

689.26035

256.5

[M+Na-2H]-

651.22117

238.8

[M]+

630.24595

248.2

[M]-

630.24705

248.2

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

Bdbm9602

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe