PubChemLite - Chembl2373330 (C20H30O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2O)CC[C@]45[C@@]3(CC(C(=O)[C@H]4O5)S(=O)(=O)C)C

InChI

InChI=1S/C20H30O5S/c1-18-8-7-13-11(12(18)4-5-15(18)21)6-9-20-17(25-20)16(22)14(26(3,23)24)10-19(13,20)2/h11-15,17,21H,4-10H2,1-3H3/t11?,12?,13?,14?,15-,17+,18-,19+,20+/m0/s1

InChIKey

FELAYLQGNMVPPT-LSXVUIPISA-N

Compound name

(2R,6S,8S,15S,16S)-15-hydroxy-2,16-dimethyl-4-methylsulfonyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-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]+	383.18868	183.8
[M+Na]+	405.17062	191.3
[M-H]-	381.17412	188.5
[M+NH4]+	400.21522	200.1
[M+K]+	421.14456	189.5
[M+H-H2O]+	365.17866	181.4
[M+HCOO]-	427.17960	183.7
[M+CH3COO]-	441.19525	192.1
[M+Na-2H]-	403.15607	188.2
[M]+	382.18085	187.2
[M]-	382.18195	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.18868

183.8

[M+Na]+

405.17062

191.3

[M-H]-

381.17412

188.5

[M+NH4]+

400.21522

200.1

[M+K]+

421.14456

189.5

[M+H-H2O]+

365.17866

181.4

[M+HCOO]-

427.17960

183.7

[M+CH3COO]-

441.19525

192.1

[M+Na-2H]-

403.15607

188.2

[M]+

382.18085

187.2

[M]-

382.18195

187.2

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

Chembl2373330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe