PubChemLite - 12-hydroxydihydrochelirubine (C21H17NO6)

Structural Information

Molecular Formula

SMILES

CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)O)OCO6)OC)OCO3

InChI

InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3

InChIKey

LEHAJESKGINQOW-UHFFFAOYSA-N

Compound name

15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-11-ol

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]+	380.11288	186.6
[M+Na]+	402.09482	201.5
[M+NH4]+	397.13942	195.4
[M+K]+	418.06876	199.6
[M-H]-	378.09832	194.6
[M+Na-2H]-	400.08027	184.9
[M]+	379.10505	191.3
[M]-	379.10615	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.11288

186.6

[M+Na]+

402.09482

201.5

[M+NH4]+

397.13942

195.4

[M+K]+

418.06876

199.6

[M-H]-

378.09832

194.6

[M+Na-2H]-

400.08027

184.9

[M]+

379.10505

191.3

[M]-

379.10615

191.3

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

12-hydroxydihydrochelirubine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe