PubChemLite - Aszonalenin (C23H23N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)[C@]12C[C@@H]3C(=O)NC4=CC=CC=C4C(=O)N3C1NC5=CC=CC=C25

InChI

InChI=1S/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/t18-,21?,23+/m1/s1

InChIKey

AVLMMDWEIUEKEK-VJEWXZQSSA-N

Compound name

(10S,12R)-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-13,21-dione

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]+	374.18630	197.1
[M+Na]+	396.16824	205.9
[M-H]-	372.17174	199.9
[M+NH4]+	391.21284	212.8
[M+K]+	412.14218	199.0
[M+H-H2O]+	356.17628	189.6
[M+HCOO]-	418.17722	205.6
[M+CH3COO]-	432.19287	204.8
[M+Na-2H]-	394.15369	197.6
[M]+	373.17847	192.0
[M]-	373.17957	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.18630

197.1

[M+Na]+

396.16824

205.9

[M-H]-

372.17174

199.9

[M+NH4]+

391.21284

212.8

[M+K]+

412.14218

199.0

[M+H-H2O]+

356.17628

189.6

[M+HCOO]-

418.17722

205.6

[M+CH3COO]-

432.19287

204.8

[M+Na-2H]-

394.15369

197.6

[M]+

373.17847

192.0

[M]-

373.17957

192.0

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

Aszonalenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe