PubChemLite - 155709-42-5 (C35H62O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(=O)CCCCCCC(CC2=CC(OC2=O)C)O)O)O

InChI

InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-16-21-31(38)33-23-24-34(42-33)32(39)22-17-20-29(36)18-14-12-13-15-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3

InChIKey

VYMYUDBNVNOBII-UHFFFAOYSA-N

Compound name

4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl]-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]+	595.45678	262.2
[M+Na]+	617.43872	256.3
[M-H]-	593.44222	261.9
[M+NH4]+	612.48332	263.3
[M+K]+	633.41266	253.3
[M+H-H2O]+	577.44676	254.8
[M+HCOO]-	639.44770	267.8
[M+CH3COO]-	653.46335	257.2
[M+Na-2H]-	615.42417	246.9
[M]+	594.44895	268.7
[M]-	594.45005	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.45678

262.2

[M+Na]+

617.43872

256.3

[M-H]-

593.44222

261.9

[M+NH4]+

612.48332

263.3

[M+K]+

633.41266

253.3

[M+H-H2O]+

577.44676

254.8

[M+HCOO]-

639.44770

267.8

[M+CH3COO]-

653.46335

257.2

[M+Na-2H]-

615.42417

246.9

[M]+

594.44895

268.7

[M]-

594.45005

268.7

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

155709-42-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe