PubChemLite - Narbonolide (C20H32O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O)C)C)C

InChI

InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1

InChIKey

YFFOFFWSBYZSOI-HQWJGCFGSA-N

Compound name

(3R,5R,6S,7S,9R,11E,13R,14R)-14-ethyl-6-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

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]+	353.23226	181.3
[M+Na]+	375.21420	191.3
[M+NH4]+	370.25880	185.1
[M+K]+	391.18814	186.9
[M-H]-	351.21770	183.3
[M+Na-2H]-	373.19965	181.4
[M]+	352.22443	182.7
[M]-	352.22553	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

181.3

[M+Na]+

375.21420

191.3

[M+NH4]+

370.25880

185.1

[M+K]+

391.18814

186.9

[M-H]-

351.21770

183.3

[M+Na-2H]-

373.19965

181.4

[M]+

352.22443

182.7

[M]-

352.22553

182.7

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

Narbonolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe