Sch49210 (C20H16O7)

Structural Information

Molecular Formula

SMILES

C1C[C@H]([C@@]23[C@@]([C@H]1O)(O2)C(=O)[C@@H]4[C@H](C35OC6=CC=CC7=C6C(=CC=C7)O5)O4)O

InChI

InChI=1S/C20H16O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-6,12-13,15,17,21-22H,7-8H2/t12-,13+,15+,17+,18-,19-/m0/s1

InChIKey

JBMAWELOWLUVHE-APMPMNJCSA-N

Compound name

(1'R,3'S,5'R,7'S,8'R,11'S)-8',11'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodecane]-2'-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]+	369.096876	182.5
[M+Na]+	391.078818	191.7
[M-H]-	367.082324	192.1
[M+NH4]+	386.123423	187.4
[M+K]+	407.052758	197.0
[M+H-H2O]+	351.086860	174.7
[M+HCOO]-	413.087801	183.4
[M+CH3COO]-	427.103451	190.0
[M+Na-2H]-	389.064266	189.9
[M]+	368.08905142	190.2
[M]-	368.09014858	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.096876

182.5

[M+Na]+

391.078818

191.7

[M-H]-

367.082324

192.1

[M+NH4]+

386.123423

187.4

[M+K]+

407.052758

197.0

[M+H-H2O]+

351.086860

174.7

[M+HCOO]-

413.087801

183.4

[M+CH3COO]-

427.103451

190.0

[M+Na-2H]-

389.064266

189.9

[M]+

368.08905142

190.2

[M]-

368.09014858

190.2

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

Sch49210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe