PubChemLite - 2-methyl-4-[2,8,13-trihydroxy-13-[5-[(z)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2h-furan-5-one (C35H62O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O

InChI

InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h10-11,25,27,29-34,36-39H,3-9,12-24,26H2,1-2H3/b11-10-

InChIKey

CYINDKRPEUGVGU-KHPPLWFESA-N

Compound name

2-methyl-4-[2,8,13-trihydroxy-13-[5-[(Z)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-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]+	595.45678	262.3
[M+Na]+	617.43872	255.9
[M-H]-	593.44222	260.6
[M+NH4]+	612.48332	262.7
[M+K]+	633.41266	252.3
[M+H-H2O]+	577.44676	255.0
[M+HCOO]-	639.44770	266.3
[M+CH3COO]-	653.46335	254.6
[M+Na-2H]-	615.42417	246.5
[M]+	594.44895	266.8
[M]-	594.45005	266.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.45678

262.3

[M+Na]+

617.43872

255.9

[M-H]-

593.44222

260.6

[M+NH4]+

612.48332

262.7

[M+K]+

633.41266

252.3

[M+H-H2O]+

577.44676

255.0

[M+HCOO]-

639.44770

266.3

[M+CH3COO]-

653.46335

254.6

[M+Na-2H]-

615.42417

246.5

[M]+

594.44895

266.8

[M]-

594.45005

266.8

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

2-methyl-4-[2,8,13-trihydroxy-13-[5-[(z)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe