PubChemLite - Shinjulactone a (C20H26O7)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O)O

InChI

InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-13,15-17,21,23-25H,2,5-7H2,1,3H3/t10-,11-,12-,13+,15+,16+,17+,18+,19+,20-/m0/s1

InChIKey

RSGAOKBKALIZEE-UBJSMSQJSA-N

Compound name

(1S,4R,5R,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-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]+	379.17513	183.9
[M+Na]+	401.15707	191.2
[M-H]-	377.16057	185.7
[M+NH4]+	396.20167	202.4
[M+K]+	417.13101	188.3
[M+H-H2O]+	361.16511	179.5
[M+HCOO]-	423.16605	184.8
[M+CH3COO]-	437.18170	191.9
[M+Na-2H]-	399.14252	186.5
[M]+	378.16730	181.6
[M]-	378.16840	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17513

183.9

[M+Na]+

401.15707

191.2

[M-H]-

377.16057

185.7

[M+NH4]+

396.20167

202.4

[M+K]+

417.13101

188.3

[M+H-H2O]+

361.16511

179.5

[M+HCOO]-

423.16605

184.8

[M+CH3COO]-

437.18170

191.9

[M+Na-2H]-

399.14252

186.5

[M]+

378.16730

181.6

[M]-

378.16840

181.6

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

Shinjulactone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe