PubChemLite - Squamocin k (C35H62O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3=CC(OC3=O)C)O)O

InChI

InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3

InChIKey

QAVQPBYIAQGAIO-UHFFFAOYSA-N

Compound name

4-[11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-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	252.0
[M+Na]+	601.44387	253.7
[M+NH4]+	596.48847	253.9
[M+K]+	617.41781	254.1
[M-H]-	577.44737	255.7
[M+Na-2H]-	599.42932	245.9
[M]+	578.45410	252.6
[M]-	578.45520	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.46193

252.0

[M+Na]+

601.44387

253.7

[M+NH4]+

596.48847

253.9

[M+K]+

617.41781

254.1

[M-H]-

577.44737

255.7

[M+Na-2H]-

599.42932

245.9

[M]+

578.45410

252.6

[M]-

578.45520

252.6

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

Squamocin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe