PubChemLite - Caffeoylcycloartenol (C39H56O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H56O4/c1-25(2)9-8-10-26(3)28-17-19-37(7)32-15-14-31-35(4,5)33(18-20-38(31)24-39(32,38)22-21-36(28,37)6)43-34(42)16-12-27-11-13-29(40)30(41)23-27/h9,11-13,16,23,26,28,31-33,40-41H,8,10,14-15,17-22,24H2,1-7H3/b16-12+

InChIKey

QKNCKSQAXGWPIK-FOWTUZBSSA-N

Compound name

[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(3,4-dihydroxyphenyl)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]+	589.42513	238.7
[M+Na]+	611.40707	241.2
[M-H]-	587.41057	243.2
[M+NH4]+	606.45167	249.9
[M+K]+	627.38101	236.9
[M+H-H2O]+	571.41511	233.2
[M+HCOO]-	633.41605	236.0
[M+CH3COO]-	647.43170	258.0
[M+Na-2H]-	609.39252	232.0
[M]+	588.41730	238.6
[M]-	588.41840	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.42513

238.7

[M+Na]+

611.40707

241.2

[M-H]-

587.41057

243.2

[M+NH4]+

606.45167

249.9

[M+K]+

627.38101

236.9

[M+H-H2O]+

571.41511

233.2

[M+HCOO]-

633.41605

236.0

[M+CH3COO]-

647.43170

258.0

[M+Na-2H]-

609.39252

232.0

[M]+

588.41730

238.6

[M]-

588.41840

238.6

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

Caffeoylcycloartenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe