PubChemLite - Annopentocin a (C35H64O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O

InChI

InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31+,32+,33-,34-/m0/s1

InChIKey

ZPRYGZNEAVBQEP-DWFITEHMSA-N

Compound name

(2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-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]+	613.46742	264.7
[M+Na]+	635.44936	257.0
[M-H]-	611.45286	261.7
[M+NH4]+	630.49396	248.5
[M+K]+	651.42330	254.9
[M+H-H2O]+	595.45740	257.6
[M+HCOO]-	657.45834	253.6
[M+CH3COO]-	671.47399	256.7
[M+Na-2H]-	633.43481	248.0
[M]+	612.45959	269.0
[M]-	612.46069	269.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.46742

264.7

[M+Na]+

635.44936

257.0

[M-H]-

611.45286

261.7

[M+NH4]+

630.49396

248.5

[M+K]+

651.42330

254.9

[M+H-H2O]+

595.45740

257.6

[M+HCOO]-

657.45834

253.6

[M+CH3COO]-

671.47399

256.7

[M+Na-2H]-

633.43481

248.0

[M]+

612.45959

269.0

[M]-

612.46069

269.0

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

Annopentocin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe