PubChemLite - Dieporeticenin (C37H64O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCC1C(O1)CCC2C(O2)CCCCCCCCCCCCC3=CC(OC3=O)C

InChI

InChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)39-37(32)38/h17,20,30-31,33-36H,3-16,18-19,21-29H2,1-2H3/b20-17-

InChIKey

NHZOCAXASXRFNX-JZJYNLBNSA-N

Compound name

2-methyl-4-[12-[3-[2-[3-[(Z)-tetradec-3-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-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]+	573.48775	238.6
[M+Na]+	595.46969	239.2
[M-H]-	571.47319	246.4
[M+NH4]+	590.51429	232.8
[M+K]+	611.44363	235.0
[M+H-H2O]+	555.47773	230.1
[M+HCOO]-	617.47867	249.2
[M+CH3COO]-	631.49432	260.3
[M+Na-2H]-	593.45514	230.8
[M]+	572.47992	254.5
[M]-	572.48102	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.48775

238.6

[M+Na]+

595.46969

239.2

[M-H]-

571.47319

246.4

[M+NH4]+

590.51429

232.8

[M+K]+

611.44363

235.0

[M+H-H2O]+

555.47773

230.1

[M+HCOO]-

617.47867

249.2

[M+CH3COO]-

631.49432

260.3

[M+Na-2H]-

593.45514

230.8

[M]+

572.47992

254.5

[M]-

572.48102

254.5

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

Dieporeticenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe