PubChemLite - 1,26-hexacosanediol diferulate (C46H70O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O

InChI

InChI=1S/C46H70O8/c1-51-43-37-39(27-31-41(43)47)29-33-45(49)53-35-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(50)34-30-40-28-32-42(48)44(38-40)52-2/h27-34,37-38,47-48H,3-26,35-36H2,1-2H3/b33-29+,34-30+

InChIKey

CWBAUBYZOXBMBF-BNRZXNFUSA-N

Compound name

26-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)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]+	751.51438	259.0
[M+Na]+	773.49632	264.7
[M-H]-	749.49982	247.5
[M+NH4]+	768.54092	261.6
[M+K]+	789.47026	262.2
[M+H-H2O]+	733.50436	260.2
[M+HCOO]-	795.50530	271.9
[M+CH3COO]-	809.52095	286.1
[M+Na-2H]-	771.48177	242.0
[M]+	750.50655	257.8
[M]-	750.50765	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.51438

259.0

[M+Na]+

773.49632

264.7

[M-H]-

749.49982

247.5

[M+NH4]+

768.54092

261.6

[M+K]+

789.47026

262.2

[M+H-H2O]+

733.50436

260.2

[M+HCOO]-

795.50530

271.9

[M+CH3COO]-

809.52095

286.1

[M+Na-2H]-

771.48177

242.0

[M]+

750.50655

257.8

[M]-

750.50765

257.8

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

1,26-hexacosanediol diferulate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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