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	244.0
[M+Na]+	585.39142	250.0
[M+NH4]+	580.43602	252.5
[M+K]+	601.36536	241.1
[M-H]-	561.39492	246.1
[M+Na-2H]-	583.37687	243.1
[M]+	562.40165	245.4
[M]-	562.40275	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.40948

244.0

[M+Na]+

585.39142

250.0

[M+NH4]+

580.43602

252.5

[M+K]+

601.36536

241.1

[M-H]-

561.39492

246.1

[M+Na-2H]-

583.37687

243.1

[M]+

562.40165

245.4

[M]-

562.40275

245.4

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