Nicocortonide (C31H37NO7)

Structural Information

Molecular Formula

SMILES

C/C=C\C1O[C@@]23CC[C@]([C@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)O)C)(O1)C(=O)COC(=O)C6=CC=NC=C6

InChI

InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1

InChIKey

LZHLAFIPUJPCBN-ZTOAAZPKSA-N

Compound name

[2-[(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-dimethyl-7-oxo-17-[(Z)-prop-1-enyl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl]-2-oxoethyl] pyridine-4-carboxylate

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]+	536.264276	224.8
[M+Na]+	558.246218	228.1
[M-H]-	534.249724	230.4
[M+NH4]+	553.290823	237.1
[M+K]+	574.220158	226.0
[M+H-H2O]+	518.254260	213.8
[M+HCOO]-	580.255201	224.8
[M+CH3COO]-	594.270851	229.2
[M+Na-2H]-	556.231666	224.0
[M]+	535.25645142	222.9
[M]-	535.25754858	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.264276

224.8

[M+Na]+

558.246218

228.1

[M-H]-

534.249724

230.4

[M+NH4]+

553.290823

237.1

[M+K]+

574.220158

226.0

[M+H-H2O]+

518.254260

213.8

[M+HCOO]-

580.255201

224.8

[M+CH3COO]-

594.270851

229.2

[M+Na-2H]-

556.231666

224.0

[M]+

535.25645142

222.9

[M]-

535.25754858

222.9

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

Nicocortonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe