PubChemLite - Chembl108687 (C35H64O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C(CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O

InChI

InChI=1S/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31?,32?,33+,34+/m0/s1

InChIKey

LZWAOCORLSBLAU-NNYZDBJVSA-N

Compound name

(2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R)-1,6,7-trihydroxytetradecyl]oxolan-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]+	581.47758	260.9
[M+Na]+	603.45952	255.2
[M-H]-	579.46302	260.4
[M+NH4]+	598.50412	262.8
[M+K]+	619.43346	251.4
[M+H-H2O]+	563.46756	253.2
[M+HCOO]-	625.46850	267.0
[M+CH3COO]-	639.48415	254.8
[M+Na-2H]-	601.44497	246.3
[M]+	580.46975	267.2
[M]-	580.47085	267.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.47758

260.9

[M+Na]+

603.45952

255.2

[M-H]-

579.46302

260.4

[M+NH4]+

598.50412

262.8

[M+K]+

619.43346

251.4

[M+H-H2O]+

563.46756

253.2

[M+HCOO]-

625.46850

267.0

[M+CH3COO]-

639.48415

254.8

[M+Na-2H]-

601.44497

246.3

[M]+

580.46975

267.2

[M]-

580.47085

267.2

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

Chembl108687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe