PubChemLite - Berkeleylactone a (C19H32O7S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCCCCCCCC[C@@H](C(=O)C[C@H](C(=O)O1)SC[C@H](C(=O)O)O)O

InChI

InChI=1S/C19H32O7S/c1-13-9-7-5-3-2-4-6-8-10-14(20)15(21)11-17(19(25)26-13)27-12-16(22)18(23)24/h13-14,16-17,20,22H,2-12H2,1H3,(H,23,24)/t13-,14+,16-,17-/m1/s1

InChIKey

KQOUUXPIBXWEMV-YALNPMBYSA-N

Compound name

(2S)-2-hydroxy-3-[[(3R,6S,16R)-6-hydroxy-16-methyl-2,5-dioxo-oxacyclohexadec-3-yl]sulfanyl]propanoic acid

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]+	405.19418	193.5
[M+Na]+	427.17612	193.3
[M-H]-	403.17962	190.9
[M+NH4]+	422.22072	198.0
[M+K]+	443.15006	192.2
[M+H-H2O]+	387.18416	191.6
[M+HCOO]-	449.18510	195.6
[M+CH3COO]-	463.20075	206.6
[M+Na-2H]-	425.16157	185.6
[M]+	404.18635	185.6
[M]-	404.18745	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19418

193.5

[M+Na]+

427.17612

193.3

[M-H]-

403.17962

190.9

[M+NH4]+

422.22072

198.0

[M+K]+

443.15006

192.2

[M+H-H2O]+

387.18416

191.6

[M+HCOO]-

449.18510

195.6

[M+CH3COO]-

463.20075

206.6

[M+Na-2H]-

425.16157

185.6

[M]+

404.18635

185.6

[M]-

404.18745

185.6

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

Berkeleylactone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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