PubChemLite - Shinjulactone c (C20H22O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)[C@]2([C@]3(C14C[C@@H]5[C@@]6([C@@H]3C(=O)[C@]2(C4([C@@H]6CC(=O)O5)C)O)CO)C)O

InChI

InChI=1S/C20H22O7/c1-8-4-10(22)19(25)16(3)13-14(24)20(19,26)15(2)9-5-12(23)27-11(6-18(8,15)16)17(9,13)7-21/h4,9,11,13,21,25-26H,5-7H2,1-3H3/t9-,11+,13+,15?,16+,17+,18?,19+,20+/m0/s1

InChIKey

QUDGSOQXSJGXMH-HOGHQMKASA-N

Compound name

(1S,2R,3R,9R,13R,15R,17S)-3,15-dihydroxy-17-(hydroxymethyl)-2,6,14-trimethyl-10-oxahexacyclo[7.7.1.02,7.03,15.07,14.013,17]heptadec-5-ene-4,11,16-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]+	375.14385	168.3
[M+Na]+	397.12579	178.3
[M-H]-	373.12929	168.8
[M+NH4]+	392.17039	197.4
[M+K]+	413.09973	172.7
[M+H-H2O]+	357.13383	162.1
[M+HCOO]-	419.13477	169.5
[M+CH3COO]-	433.15042	177.7
[M+Na-2H]-	395.11124	177.2
[M]+	374.13602	174.2
[M]-	374.13712	174.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

168.3

[M+Na]+

397.12579

178.3

[M-H]-

373.12929

168.8

[M+NH4]+

392.17039

197.4

[M+K]+

413.09973

172.7

[M+H-H2O]+

357.13383

162.1

[M+HCOO]-

419.13477

169.5

[M+CH3COO]-

433.15042

177.7

[M+Na-2H]-

395.11124

177.2

[M]+

374.13602

174.2

[M]-

374.13712

174.2

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

Shinjulactone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe