PubChemLite - Mucoxin (C37H66O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(C1CC(C(O1)C2CCC(O2)C(CCCCCC3=CC(OC3=O)C)O)O)O

InChI

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31(39)35-27-32(40)36(44-35)34-25-24-33(43-34)30(38)22-20-17-18-21-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

InChIKey

DVOUJRUFCBNRQW-UHFFFAOYSA-N

Compound name

4-[6-hydroxy-6-[5-[3-hydroxy-5-(1-hydroxyoctadecyl)oxolan-2-yl]oxolan-2-yl]hexyl]-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]+	623.48811	267.4
[M+Na]+	645.47005	261.6
[M-H]-	621.47355	271.2
[M+NH4]+	640.51465	268.1
[M+K]+	661.44399	258.9
[M+H-H2O]+	605.47809	261.9
[M+HCOO]-	667.47903	272.3
[M+CH3COO]-	681.49468	261.4
[M+Na-2H]-	643.45550	251.2
[M]+	622.48028	273.2
[M]-	622.48138	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.48811

267.4

[M+Na]+

645.47005

261.6

[M-H]-

621.47355

271.2

[M+NH4]+

640.51465

268.1

[M+K]+

661.44399

258.9

[M+H-H2O]+

605.47809

261.9

[M+HCOO]-

667.47903

272.3

[M+CH3COO]-

681.49468

261.4

[M+Na-2H]-

643.45550

251.2

[M]+

622.48028

273.2

[M]-

622.48138

273.2

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

Mucoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe