PubChemLite - Schembl3860767 (C29H40O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C29H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-28(34)35-27-19-22-24(32)17-21(30)18-26(22)36-29(27)20-14-15-23(31)25(33)16-20/h14-18,27,29-33H,2-13,19H2,1H3/t27-,29+/m0/s1

InChIKey

FGYDANFBUIXEML-LMSSTIIKSA-N

Compound name

[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate

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]+	501.28468	226.3
[M+Na]+	523.26662	228.0
[M-H]-	499.27012	227.4
[M+NH4]+	518.31122	230.0
[M+K]+	539.24056	223.8
[M+H-H2O]+	483.27466	216.6
[M+HCOO]-	545.27560	235.4
[M+CH3COO]-	559.29125	237.8
[M+Na-2H]-	521.25207	221.8
[M]+	500.27685	230.6
[M]-	500.27795	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.28468

226.3

[M+Na]+

523.26662

228.0

[M-H]-

499.27012

227.4

[M+NH4]+

518.31122

230.0

[M+K]+

539.24056

223.8

[M+H-H2O]+

483.27466

216.6

[M+HCOO]-

545.27560

235.4

[M+CH3COO]-

559.29125

237.8

[M+Na-2H]-

521.25207

221.8

[M]+

500.27685

230.6

[M]-

500.27795

230.6

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

Schembl3860767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe