PubChemLite - 9-oxoasimicinone (C37H64O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCC(=O)CCCCC3CC(C(=O)O3)CC(=O)C)O)O

InChI

InChI=1S/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3

InChIKey

RAOZBXBUMCJFNW-UHFFFAOYSA-N

Compound name

5-[11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-5-oxoundecyl]-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]+	637.46742	269.7
[M+Na]+	659.44936	262.3
[M-H]-	635.45286	274.2
[M+NH4]+	654.49396	269.7
[M+K]+	675.42330	261.2
[M+H-H2O]+	619.45740	264.6
[M+HCOO]-	681.45834	273.3
[M+CH3COO]-	695.47399	265.3
[M+Na-2H]-	657.43481	252.0
[M]+	636.45959	274.3
[M]-	636.46069	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.46742

269.7

[M+Na]+

659.44936

262.3

[M-H]-

635.45286

274.2

[M+NH4]+

654.49396

269.7

[M+K]+

675.42330

261.2

[M+H-H2O]+

619.45740

264.6

[M+HCOO]-

681.45834

273.3

[M+CH3COO]-

695.47399

265.3

[M+Na-2H]-

657.43481

252.0

[M]+

636.45959

274.3

[M]-

636.46069

274.3

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

9-oxoasimicinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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