14alpha-hydroxy-4beta-deoxypaxilline (C27H33NO4)

Structural Information

Molecular Formula

SMILES

CC12CCC3(C(=CC(=O)C(O3)C(C)(C)O)C1CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O

InChI

InChI=1S/C27H33NO4/c1-24(2,30)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,31)32-23/h5-8,14-15,18,23,28,30-31H,9-13H2,1-4H3

InChIKey

JFVYPWSFDLYZKB-UHFFFAOYSA-N

Compound name

5-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-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]+	436.248246	207.8
[M+Na]+	458.230188	216.2
[M-H]-	434.233694	210.7
[M+NH4]+	453.274793	227.1
[M+K]+	474.204128	209.2
[M+H-H2O]+	418.238230	200.8
[M+HCOO]-	480.239171	210.8
[M+CH3COO]-	494.254821	214.8
[M+Na-2H]-	456.215636	209.8
[M]+	435.24042142	205.9
[M]-	435.24151858	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.248246

207.8

[M+Na]+

458.230188

216.2

[M-H]-

434.233694

210.7

[M+NH4]+

453.274793

227.1

[M+K]+

474.204128

209.2

[M+H-H2O]+

418.238230

200.8

[M+HCOO]-

480.239171

210.8

[M+CH3COO]-

494.254821

214.8

[M+Na-2H]-

456.215636

209.8

[M]+

435.24042142

205.9

[M]-

435.24151858

205.9

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

14alpha-hydroxy-4beta-deoxypaxilline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe