PubChemLite - Campesteryl caffeate (C37H54O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)/C=C\C5=CC(=C(C=C5)O)O)C)C

InChI

InChI=1S/C37H54O4/c1-23(2)24(3)7-8-25(4)30-13-14-31-29-12-11-27-22-28(17-19-36(27,5)32(29)18-20-37(30,31)6)41-35(40)16-10-26-9-15-33(38)34(39)21-26/h9-11,15-16,21,23-25,28-32,38-39H,7-8,12-14,17-20,22H2,1-6H3/b16-10-

InChIKey

ZXDDRZYEBDQKAY-YBEGLDIGSA-N

Compound name

[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-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]+	563.40948	245.9
[M+Na]+	585.39142	244.3
[M-H]-	561.39492	248.1
[M+NH4]+	580.43602	256.6
[M+K]+	601.36536	238.0
[M+H-H2O]+	545.39946	238.0
[M+HCOO]-	607.40040	245.0
[M+CH3COO]-	621.41605	256.0
[M+Na-2H]-	583.37687	234.5
[M]+	562.40165	240.2
[M]-	562.40275	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.40948

245.9

[M+Na]+

585.39142

244.3

[M-H]-

561.39492

248.1

[M+NH4]+

580.43602

256.6

[M+K]+

601.36536

238.0

[M+H-H2O]+

545.39946

238.0

[M+HCOO]-

607.40040

245.0

[M+CH3COO]-

621.41605

256.0

[M+Na-2H]-

583.37687

234.5

[M]+

562.40165

240.2

[M]-

562.40275

240.2

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

Campesteryl caffeate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe