PubChemLite - Cis-p-coumaroylcorosolic acid (C39H54O6)

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)O)C)C)C2C1C)C)C(=O)O

InChI

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

InChIKey

FEVUQLLYZLSRLB-XNTDXEJSSA-N

Compound name

11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)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-tetradecahydro-1H-picene-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	247.1
[M+Na]+	641.38122	253.8
[M+NH4]+	636.42582	258.8
[M+K]+	657.35516	238.6
[M-H]-	617.38472	249.3
[M+Na-2H]-	639.36667	249.6
[M]+	618.39145	249.2
[M]-	618.39255	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.39928

247.1

[M+Na]+

641.38122

253.8

[M+NH4]+

636.42582

258.8

[M+K]+

657.35516

238.6

[M-H]-

617.38472

249.3

[M+Na-2H]-

639.36667

249.6

[M]+

618.39145

249.2

[M]-

618.39255

249.2

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

Cis-p-coumaroylcorosolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe