PubChemLite - 1,26-dicaffeoylhexacosanediol (C44H66O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C44H66O8/c45-39-29-25-37(35-41(39)47)27-31-43(49)51-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-52-44(50)32-28-38-26-30-40(46)42(48)36-38/h25-32,35-36,45-48H,1-24,33-34H2/b31-27+,32-28+

InChIKey

MRSDYZWGUXOJBW-WWQQVGJXSA-N

Compound name

26-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyhexacosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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]+	723.48305	250.4
[M+Na]+	745.46499	254.3
[M-H]-	721.46849	238.8
[M+NH4]+	740.50959	248.4
[M+K]+	761.43893	251.2
[M+H-H2O]+	705.47303	273.7
[M+HCOO]-	767.47397	260.6
[M+CH3COO]-	781.48962	276.8
[M+Na-2H]-	743.45044	232.7
[M]+	722.47522	246.5
[M]-	722.47632	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.48305

250.4

[M+Na]+

745.46499

254.3

[M-H]-

721.46849

238.8

[M+NH4]+

740.50959

248.4

[M+K]+

761.43893

251.2

[M+H-H2O]+

705.47303

273.7

[M+HCOO]-

767.47397

260.6

[M+CH3COO]-

781.48962

276.8

[M+Na-2H]-

743.45044

232.7

[M]+

722.47522

246.5

[M]-

722.47632

246.5

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

1,26-dicaffeoylhexacosanediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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