Shinjudilactone (C20H24O7)

Structural Information

Molecular Formula

SMILES

CC1[C@@H]2CC(=O)O[C@H]3[C@@]24COC(=O)[C@@]1([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O

InChI

InChI=1S/C20H24O7/c1-8-4-12(21)15(23)18(3)10(8)5-13-19-7-26-17(24)20(25,16(18)19)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-16,23,25H,5-7H2,1-3H3/t9?,10-,11-,13+,15+,16+,18+,19+,20+/m0/s1

InChIKey

XCAPDGKSNAMUQC-SUQAYODVSA-N

Compound name

(1S,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione

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]+	377.159476	179.7
[M+Na]+	399.141418	188.0
[M-H]-	375.144924	184.2
[M+NH4]+	394.186023	199.5
[M+K]+	415.115358	185.9
[M+H-H2O]+	359.149460	174.6
[M+HCOO]-	421.150401	183.8
[M+CH3COO]-	435.166051	189.1
[M+Na-2H]-	397.126866	183.1
[M]+	376.15165142	179.8
[M]-	376.15274858	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.159476

179.7

[M+Na]+

399.141418

188.0

[M-H]-

375.144924

184.2

[M+NH4]+

394.186023

199.5

[M+K]+

415.115358

185.9

[M+H-H2O]+

359.149460

174.6

[M+HCOO]-

421.150401

183.8

[M+CH3COO]-

435.166051

189.1

[M+Na-2H]-

397.126866

183.1

[M]+

376.15165142

179.8

[M]-

376.15274858

179.8

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

Shinjudilactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe