PubChemLite - Squamolinone (C35H62O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC3CC(C(=O)O3)CC(=O)C)O)O

InChI

InChI=1S/C35H62O7/c1-3-4-5-6-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-8-7-9-11-14-17-28-25-27(24-26(2)36)35(39)40-28/h27-34,37-38H,3-25H2,1-2H3

InChIKey

MKIFKXKPNJUPLF-UHFFFAOYSA-N

Compound name

5-[11-hydroxy-11-[5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-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	260.4
[M+Na]+	617.43872	254.2
[M-H]-	593.44222	265.1
[M+NH4]+	612.48332	262.4
[M+K]+	633.41266	252.5
[M+H-H2O]+	577.44676	255.2
[M+HCOO]-	639.44770	265.2
[M+CH3COO]-	653.46335	257.4
[M+Na-2H]-	615.42417	244.1
[M]+	594.44895	264.2
[M]-	594.45005	264.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.45678

260.4

[M+Na]+

617.43872

254.2

[M-H]-

593.44222

265.1

[M+NH4]+

612.48332

262.4

[M+K]+

633.41266

252.5

[M+H-H2O]+

577.44676

255.2

[M+HCOO]-

639.44770

265.2

[M+CH3COO]-

653.46335

257.4

[M+Na-2H]-

615.42417

244.1

[M]+

594.44895

264.2

[M]-

594.45005

264.2

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

Squamolinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe