PubChemLite - Annomuricin-d-one (C35H64O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C(CCCC(C(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O)O

InChI

InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28-25-27(24-26(2)36)35(41)42-28/h27-34,37-40H,3-25H2,1-2H3

InChIKey

GRPDKIJVLYPUGU-UHFFFAOYSA-N

Compound name

3-(2-oxopropyl)-5-[6,7,11-trihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]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]+	613.46742	264.7
[M+Na]+	635.44936	256.9
[M-H]-	611.45286	262.6
[M+NH4]+	630.49396	252.1
[M+K]+	651.42330	254.8
[M+H-H2O]+	595.45740	257.8
[M+HCOO]-	657.45834	257.4
[M+CH3COO]-	671.47399	258.5
[M+Na-2H]-	633.43481	247.6
[M]+	612.45959	268.8
[M]-	612.46069	268.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.46742

264.7

[M+Na]+

635.44936

256.9

[M-H]-

611.45286

262.6

[M+NH4]+

630.49396

252.1

[M+K]+

651.42330

254.8

[M+H-H2O]+

595.45740

257.8

[M+HCOO]-

657.45834

257.4

[M+CH3COO]-

671.47399

258.5

[M+Na-2H]-

633.43481

247.6

[M]+

612.45959

268.8

[M]-

612.46069

268.8

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

Annomuricin-d-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe