PubChemLite - Corossolone (C35H62O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(=O)CCCCCCCC2=CC(OC2=O)C)O)O

InChI

InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3

InChIKey

RVFWPTBBKKTQCR-UHFFFAOYSA-N

Compound name

4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-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]+	579.46193	260.1
[M+Na]+	601.44387	255.1
[M-H]-	577.44737	261.0
[M+NH4]+	596.48847	262.7
[M+K]+	617.41781	251.4
[M+H-H2O]+	561.45191	252.3
[M+HCOO]-	623.45285	267.9
[M+CH3COO]-	637.46850	256.4
[M+Na-2H]-	599.42932	245.8
[M]+	578.45410	267.5
[M]-	578.45520	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.46193

260.1

[M+Na]+

601.44387

255.1

[M-H]-

577.44737

261.0

[M+NH4]+

596.48847

262.7

[M+K]+

617.41781

251.4

[M+H-H2O]+

561.45191

252.3

[M+HCOO]-

623.45285

267.9

[M+CH3COO]-

637.46850

256.4

[M+Na-2H]-

599.42932

245.8

[M]+

578.45410

267.5

[M]-

578.45520

267.5

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

Corossolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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