PubChemLite - Dalbinol (C23H22O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O)OC

InChI

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

InChIKey

MYQAATJJIDGOMQ-UHFFFAOYSA-N

Compound name

13-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-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	197.7
[M+Na]+	449.12069	209.2
[M+NH4]+	444.16529	205.2
[M+K]+	465.09463	205.0
[M-H]-	425.12419	202.4
[M+Na-2H]-	447.10614	196.1
[M]+	426.13092	200.7
[M]-	426.13202	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.13875

197.7

[M+Na]+

449.12069

209.2

[M+NH4]+

444.16529

205.2

[M+K]+

465.09463

205.0

[M-H]-

425.12419

202.4

[M+Na-2H]-

447.10614

196.1

[M]+

426.13092

200.7

[M]-

426.13202

200.7

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

Dalbinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe