1092368-67-6 (C20H22O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@@H](C[C@H](OC2=O)C3=COC=C3)[C@H]4[C@H]1[C@H]5C[C@@H](C4)OC5=O

InChI

InChI=1S/C20H22O7/c1-9(21)25-17-7-14-12(6-16(27-19(14)22)10-2-3-24-8-10)13-4-11-5-15(18(13)17)20(23)26-11/h2-3,8,11-18H,4-7H2,1H3/t11-,12+,13+,14-,15-,16+,17+,18+/m1/s1

InChIKey

MAVLDEWQMKXELL-LPBQTOPCSA-N

Compound name

[(1R,2S,3S,5R,8S,10S,11S,13R)-8-(furan-3-yl)-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] acetate

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]+	375.143846	181.0
[M+Na]+	397.125788	186.2
[M-H]-	373.129294	189.6
[M+NH4]+	392.170393	195.7
[M+K]+	413.099728	186.3
[M+H-H2O]+	357.133830	177.2
[M+HCOO]-	419.134771	189.8
[M+CH3COO]-	433.150421	190.8
[M+Na-2H]-	395.111236	179.8
[M]+	374.13602142	181.9
[M]-	374.13711858	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.143846

181.0

[M+Na]+

397.125788

186.2

[M-H]-

373.129294

189.6

[M+NH4]+

392.170393

195.7

[M+K]+

413.099728

186.3

[M+H-H2O]+

357.133830

177.2

[M+HCOO]-

419.134771

189.8

[M+CH3COO]-

433.150421

190.8

[M+Na-2H]-

395.111236

179.8

[M]+

374.13602142

181.9

[M]-

374.13711858

181.9

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

1092368-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe