PubChemLite - Aurachin c epoxide (C25H33NO3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3N(C1(O2)C)O)/C)/C)C

InChI

InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25-23(27)21-14-6-7-15-22(21)26(28)24(25,5)29-25/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+

InChIKey

FORHHPRBEFTLRM-YEFHWUCQSA-N

Compound name

2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one

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]+	396.25331	201.6
[M+Na]+	418.23525	208.8
[M-H]-	394.23875	204.2
[M+NH4]+	413.27985	211.1
[M+K]+	434.20919	204.0
[M+H-H2O]+	378.24329	195.3
[M+HCOO]-	440.24423	211.4
[M+CH3COO]-	454.25988	225.3
[M+Na-2H]-	416.22070	201.6
[M]+	395.24548	207.6
[M]-	395.24658	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.25331

201.6

[M+Na]+

418.23525

208.8

[M-H]-

394.23875

204.2

[M+NH4]+

413.27985

211.1

[M+K]+

434.20919

204.0

[M+H-H2O]+

378.24329

195.3

[M+HCOO]-

440.24423

211.4

[M+CH3COO]-

454.25988

225.3

[M+Na-2H]-

416.22070

201.6

[M]+

395.24548

207.6

[M]-

395.24658

207.6

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

Aurachin c epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe