PubChemLite - 3-o-cis-coumaroylmaslinic acid (C39H54O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10-

InChIKey

KWLOAKAXMOYBRK-GDNBJRDFSA-N

Compound name

11-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)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-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]+	619.39928	247.9
[M+Na]+	641.38122	251.1
[M-H]-	617.38472	249.3
[M+NH4]+	636.42582	262.3
[M+K]+	657.35516	246.3
[M+H-H2O]+	601.38926	236.2
[M+HCOO]-	663.39020	241.6
[M+CH3COO]-	677.40585	262.1
[M+Na-2H]-	639.36667	244.9
[M]+	618.39145	242.2
[M]-	618.39255	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.39928

247.9

[M+Na]+

641.38122

251.1

[M-H]-

617.38472

249.3

[M+NH4]+

636.42582

262.3

[M+K]+

657.35516

246.3

[M+H-H2O]+

601.38926

236.2

[M+HCOO]-

663.39020

241.6

[M+CH3COO]-

677.40585

262.1

[M+Na-2H]-

639.36667

244.9

[M]+

618.39145

242.2

[M]-

618.39255

242.2

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

3-o-cis-coumaroylmaslinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe