PubChemLite - Cis-reticulatacin-10-one (C37H66O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O

InChI

InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-14-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-15-19-24-32(38)23-18-13-11-12-17-22-31-29-30(2)42-37(31)41/h29-30,33-36,39-40H,3-28H2,1-2H3

InChIKey

NZGIKHMTWDNXAF-UHFFFAOYSA-N

Compound name

4-[15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl]-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]+	607.49324	262.8
[M+Na]+	629.47518	263.8
[M+NH4]+	624.51978	247.7
[M+K]+	645.44912	249.7
[M-H]-	605.47868	262.9
[M+Na-2H]-	627.46063	255.7
[M]+	606.48541	262.2
[M]-	606.48651	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.49324

262.8

[M+Na]+

629.47518

263.8

[M+NH4]+

624.51978

247.7

[M+K]+

645.44912

249.7

[M-H]-

605.47868

262.9

[M+Na-2H]-

627.46063

255.7

[M]+

606.48541

262.2

[M]-

606.48651

262.2

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

Cis-reticulatacin-10-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe