PubChemLite - Mucocin (C37H66O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC1C(CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O

InChI

InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-34-33(41)22-24-36(45-34)32(40)21-20-31(39)35-23-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

InChIKey

PIKSSLVYUFERQJ-UHFFFAOYSA-N

Compound name

4-[9-[5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxynonyl]-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]+	639.48305	269.4
[M+Na]+	661.46499	261.9
[M-H]-	637.46849	271.2
[M+NH4]+	656.50959	266.5
[M+K]+	677.43893	260.0
[M+H-H2O]+	621.47303	262.4
[M+HCOO]-	683.47397	269.7
[M+CH3COO]-	697.48962	263.6
[M+Na-2H]-	659.45044	253.1
[M]+	638.47522	272.2
[M]-	638.47632	272.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.48305

269.4

[M+Na]+

661.46499

261.9

[M-H]-

637.46849

271.2

[M+NH4]+

656.50959

266.5

[M+K]+

677.43893

260.0

[M+H-H2O]+

621.47303

262.4

[M+HCOO]-

683.47397

269.7

[M+CH3COO]-

697.48962

263.6

[M+Na-2H]-

659.45044

253.1

[M]+

638.47522

272.2

[M]-

638.47632

272.2

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

Mucocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe