PubChemLite - Trieporeticanin (C37H64O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC1C(O1)CCC2C(O2)CCC3C(O3)CCCCCCCCCCCCC4=CC(OC4=O)C

InChI

InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3

InChIKey

KCYRZEFVHDREPK-UHFFFAOYSA-N

Compound name

4-[12-[3-[2-[3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one

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]+	589.48268	226.9
[M+Na]+	611.46462	225.5
[M-H]-	587.46812	235.6
[M+NH4]+	606.50922	216.6
[M+K]+	627.43856	225.8
[M+H-H2O]+	571.47266	220.3
[M+HCOO]-	633.47360	232.8
[M+CH3COO]-	647.48925	260.9
[M+Na-2H]-	609.45007	218.9
[M]+	588.47485	241.4
[M]-	588.47595	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.48268

226.9

[M+Na]+

611.46462

225.5

[M-H]-

587.46812

235.6

[M+NH4]+

606.50922

216.6

[M+K]+

627.43856

225.8

[M+H-H2O]+

571.47266

220.3

[M+HCOO]-

633.47360

232.8

[M+CH3COO]-

647.48925

260.9

[M+Na-2H]-

609.45007

218.9

[M]+

588.47485

241.4

[M]-

588.47595

241.4

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

Trieporeticanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe