PubChemLite - 4-methoxycinnamoyloleanolic acid methyl ester (C41H58O5)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)OC)C)C)C2C1)C)C(=O)OC)C

InChI

InChI=1S/C41H58O5/c1-36(2)22-24-41(35(43)45-9)25-23-39(6)29(30(41)26-36)15-16-32-38(5)20-19-33(37(3,4)31(38)18-21-40(32,39)7)46-34(42)17-12-27-10-13-28(44-8)14-11-27/h10-15,17,30-33H,16,18-26H2,1-9H3/b17-12+

InChIKey

JDJFVYIDKQYTCC-SFQUDFHCSA-N

Compound name

methyl 10-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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]+	631.43568	250.9
[M+Na]+	653.41762	253.5
[M-H]-	629.42112	255.2
[M+NH4]+	648.46222	266.3
[M+K]+	669.39156	248.9
[M+H-H2O]+	613.42566	236.2
[M+HCOO]-	675.42660	248.0
[M+CH3COO]-	689.44225	268.4
[M+Na-2H]-	651.40307	247.1
[M]+	630.42785	247.6
[M]-	630.42895	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.43568

250.9

[M+Na]+

653.41762

253.5

[M-H]-

629.42112

255.2

[M+NH4]+

648.46222

266.3

[M+K]+

669.39156

248.9

[M+H-H2O]+

613.42566

236.2

[M+HCOO]-

675.42660

248.0

[M+CH3COO]-

689.44225

268.4

[M+Na-2H]-

651.40307

247.1

[M]+

630.42785

247.6

[M]-

630.42895

247.6

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

4-methoxycinnamoyloleanolic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe