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	268.5
[M+Na]+	629.47518	262.7
[M-H]-	605.47868	269.0
[M+NH4]+	624.51978	269.9
[M+K]+	645.44912	258.6
[M+H-H2O]+	589.48322	260.4
[M+HCOO]-	651.48416	275.6
[M+CH3COO]-	665.49981	261.9
[M+Na-2H]-	627.46063	253.2
[M]+	606.48541	276.6
[M]-	606.48651	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.49324

268.5

[M+Na]+

629.47518

262.7

[M-H]-

605.47868

269.0

[M+NH4]+

624.51978

269.9

[M+K]+

645.44912

258.6

[M+H-H2O]+

589.48322

260.4

[M+HCOO]-

651.48416

275.6

[M+CH3COO]-

665.49981

261.9

[M+Na-2H]-

627.46063

253.2

[M]+

606.48541

276.6

[M]-

606.48651

276.6

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