PubChemLite - 3-o-trans-feruloyleuscaphic acid (C40H56O8)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)C2C1(C)O)C)C(=O)O

InChI

InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+

InChIKey

ZLJNDEAZTHKUBC-GXDHUFHOSA-N

Compound name

1,11-dihydroxy-10-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic 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]+	665.40478	254.4
[M+Na]+	687.38672	257.6
[M-H]-	663.39022	254.6
[M+NH4]+	682.43132	266.5
[M+K]+	703.36066	254.8
[M+H-H2O]+	647.39476	244.3
[M+HCOO]-	709.39570	246.2
[M+CH3COO]-	723.41135	270.4
[M+Na-2H]-	685.37217	251.6
[M]+	664.39695	251.5
[M]-	664.39805	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.40478

254.4

[M+Na]+

687.38672

257.6

[M-H]-

663.39022

254.6

[M+NH4]+

682.43132

266.5

[M+K]+

703.36066

254.8

[M+H-H2O]+

647.39476

244.3

[M+HCOO]-

709.39570

246.2

[M+CH3COO]-

723.41135

270.4

[M+Na-2H]-

685.37217

251.6

[M]+

664.39695

251.5

[M]-

664.39805

251.5

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

3-o-trans-feruloyleuscaphic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe