PubChemLite - Digalloyl trioleate (C68H106O12)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC(=CC(=C1OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

InChI

InChI=1S/C68H106O12/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-62(70)77-60-54-57(68(76)79-59-53-56(67(74)75)52-58(69)65(59)73)55-61(78-63(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66(60)80-64(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,52-55,69,73H,4-24,31-51H2,1-3H3,(H,74,75)/b28-25-,29-26-,30-27-

InChIKey

HMKKFLSUPRUBOO-IUPFWZBJSA-N

Compound name

3,4-dihydroxy-5-[3,4,5-tris[[(Z)-octadec-9-enoyl]oxy]benzoyl]oxybenzoic 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]+	1115.7757	331.8
[M+Na]+	1137.7576	334.3
[M-H]-	1113.7611	322.9
[M+NH4]+	1132.8022	341.4
[M+K]+	1153.7316	341.1
[M+H-H2O]+	1097.7657	332.0
[M+HCOO]-	1159.7666	330.4
[M+CH3COO]-	1173.7823	346.1
[M+Na-2H]-	1135.7431	308.2
[M]+	1114.7679	335.6
[M]-	1114.7689	335.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1115.7757

331.8

[M+Na]+

1137.7576

334.3

[M-H]-

1113.7611

322.9

[M+NH4]+

1132.8022

341.4

[M+K]+

1153.7316

341.1

[M+H-H2O]+

1097.7657

332.0

[M+HCOO]-

1159.7666

330.4

[M+CH3COO]-

1173.7823

346.1

[M+Na-2H]-

1135.7431

308.2

[M]+

1114.7679

335.6

[M]-

1114.7689

335.6

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

Digalloyl trioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe