PubChemLite - 3'-o-desmethyl-1-epipreussomerin c (C20H14O8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@]23C4=C(C1=O)C=CC=C4O[C@@]5(O2)[C@H]6[C@H](O6)[C@H](C7=C(C=CC(=C57)O3)O)O)O

InChI

InChI=1S/C20H14O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,12,16-18,21,23-24H,6H2/t12-,16+,17-,18-,19-,20+/m1/s1

InChIKey

BCPICRNXIKGDCQ-LZVSGGPWSA-N

Compound name

(1S,2R,4R,5S,12S,13R)-5,7,13-trihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-15-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]+	383.07616	176.7
[M+Na]+	405.05810	186.9
[M-H]-	381.06160	182.9
[M+NH4]+	400.10270	186.0
[M+K]+	421.03204	188.5
[M+H-H2O]+	365.06614	166.6
[M+HCOO]-	427.06708	176.6
[M+CH3COO]-	441.08273	185.3
[M+Na-2H]-	403.04355	187.2
[M]+	382.06833	185.0
[M]-	382.06943	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.07616

176.7

[M+Na]+

405.05810

186.9

[M-H]-

381.06160

182.9

[M+NH4]+

400.10270

186.0

[M+K]+

421.03204

188.5

[M+H-H2O]+

365.06614

166.6

[M+HCOO]-

427.06708

176.6

[M+CH3COO]-

441.08273

185.3

[M+Na-2H]-

403.04355

187.2

[M]+

382.06833

185.0

[M]-

382.06943

185.0

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

3'-o-desmethyl-1-epipreussomerin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe