PubChemLite - Schembl3868376 (C33H48O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(38)39-31-23-26-28(36)21-25(34)22-30(26)40-33(31)24-18-19-27(35)29(37)20-24/h18-22,31,33-37H,2-17,23H2,1H3/t31-,33+/m0/s1

InChIKey

PTVAIUHIJOPCNO-CQTOTRCISA-N

Compound name

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

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]+	557.34728	243.4
[M+Na]+	579.32922	243.2
[M-H]-	555.33272	243.6
[M+NH4]+	574.37382	244.7
[M+K]+	595.30316	238.3
[M+H-H2O]+	539.33726	232.9
[M+HCOO]-	601.33820	251.0
[M+CH3COO]-	615.35385	249.2
[M+Na-2H]-	577.31467	236.9
[M]+	556.33945	248.9
[M]-	556.34055	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.34728

243.4

[M+Na]+

579.32922

243.2

[M-H]-

555.33272

243.6

[M+NH4]+

574.37382

244.7

[M+K]+

595.30316

238.3

[M+H-H2O]+

539.33726

232.9

[M+HCOO]-

601.33820

251.0

[M+CH3COO]-

615.35385

249.2

[M+Na-2H]-

577.31467

236.9

[M]+

556.33945

248.9

[M]-

556.34055

248.9

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

Schembl3868376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe