PubChemLite - Cycloartanyl ferulate (C40H60O4)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C

InChI

InChI=1S/C40H60O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h12-14,17,24,26-27,29,32-34,41H,9-11,15-16,18-23,25H2,1-8H3/b17-13+

InChIKey

MFIVAYYVKCBONU-GHRIWEEISA-N

Compound name

[7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (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]+	605.45644	243.5
[M+Na]+	627.43838	245.4
[M-H]-	603.44188	248.8
[M+NH4]+	622.48298	254.5
[M+K]+	643.41232	242.1
[M+H-H2O]+	587.44642	237.1
[M+HCOO]-	649.44736	241.6
[M+CH3COO]-	663.46301	263.3
[M+Na-2H]-	625.42383	236.3
[M]+	604.44861	245.6
[M]-	604.44971	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.45644

243.5

[M+Na]+

627.43838

245.4

[M-H]-

603.44188

248.8

[M+NH4]+

622.48298

254.5

[M+K]+

643.41232

242.1

[M+H-H2O]+

587.44642

237.1

[M+HCOO]-

649.44736

241.6

[M+CH3COO]-

663.46301

263.3

[M+Na-2H]-

625.42383

236.3

[M]+

604.44861

245.6

[M]-

604.44971

245.6

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

Cycloartanyl ferulate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe