PubChemLite - Ns00117239 (C23H22O8)

Structural Information

Molecular Formula

SMILES

CC1(CO1)C2CC3=C(O2)C=CC4=C3OC5COC6=CC(=C(C=C6C5(C4=O)O)OC)OC

InChI

InChI=1S/C23H22O8/c1-22(10-29-22)18-6-12-14(30-18)5-4-11-20(12)31-19-9-28-15-8-17(27-3)16(26-2)7-13(15)23(19,25)21(11)24/h4-5,7-8,18-19,25H,6,9-10H2,1-3H3

InChIKey

AFMUPHIHAGLSEN-UHFFFAOYSA-N

Compound name

13-hydroxy-16,17-dimethoxy-6-(2-methyloxiran-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-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]+	427.13875	192.8
[M+Na]+	449.12069	204.3
[M-H]-	425.12419	204.6
[M+NH4]+	444.16529	201.8
[M+K]+	465.09463	206.3
[M+H-H2O]+	409.12873	186.4
[M+HCOO]-	471.12967	200.3
[M+CH3COO]-	485.14532	203.1
[M+Na-2H]-	447.10614	198.7
[M]+	426.13092	203.8
[M]-	426.13202	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.13875

192.8

[M+Na]+

449.12069

204.3

[M-H]-

425.12419

204.6

[M+NH4]+

444.16529

201.8

[M+K]+

465.09463

206.3

[M+H-H2O]+

409.12873

186.4

[M+HCOO]-

471.12967

200.3

[M+CH3COO]-

485.14532

203.1

[M+Na-2H]-

447.10614

198.7

[M]+

426.13092

203.8

[M]-

426.13202

203.8

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

Ns00117239

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe