PubChemLite - Acetylaszonalenin (C25H25N3O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C2[C@](C[C@H]3N2C(=O)C4=CC=CC=C4NC3=O)(C5=CC=CC=C51)C(C)(C)C=C

InChI

InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23?,25+/m1/s1

InChIKey

TXNJQKDZOVFCAQ-PCXNKIBISA-N

Compound name

(10S,12R)-3-acetyl-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]+	416.19688	206.7
[M+Na]+	438.17882	215.4
[M-H]-	414.18232	210.8
[M+NH4]+	433.22342	221.5
[M+K]+	454.15276	210.0
[M+H-H2O]+	398.18686	199.4
[M+HCOO]-	460.18780	215.1
[M+CH3COO]-	474.20345	214.2
[M+Na-2H]-	436.16427	205.4
[M]+	415.18905	204.1
[M]-	415.19015	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.19688

206.7

[M+Na]+

438.17882

215.4

[M-H]-

414.18232

210.8

[M+NH4]+

433.22342

221.5

[M+K]+

454.15276

210.0

[M+H-H2O]+

398.18686

199.4

[M+HCOO]-

460.18780

215.1

[M+CH3COO]-

474.20345

214.2

[M+Na-2H]-

436.16427

205.4

[M]+

415.18905

204.1

[M]-

415.19015

204.1

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

Acetylaszonalenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe