PubChemLite - Petasitenine (C19H27NO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C

InChI

InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1

InChIKey

CZQLULNMKQAIQL-PFDMWMSASA-N

Compound name

(1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-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]+	382.18602	178.2
[M+Na]+	404.16796	181.6
[M+NH4]+	399.21256	180.3
[M+K]+	420.14190	180.0
[M-H]-	380.17146	181.2
[M+Na-2H]-	402.15341	179.0
[M]+	381.17819	179.8
[M]-	381.17929	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.18602

178.2

[M+Na]+

404.16796

181.6

[M+NH4]+

399.21256

180.3

[M+K]+

420.14190

180.0

[M-H]-

380.17146

181.2

[M+Na-2H]-

402.15341

179.0

[M]+

381.17819

179.8

[M]-

381.17929

179.8

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

Petasitenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe