PubChemLite - Aurachin b epoxide (C25H33NO3)

Structural Information

Molecular Formula

SMILES

CC1=[N+](C2=CC=CC=C2C(=C1O)CC3C(O3)(C)CC/C=C(\C)/CCC=C(C)C)[O-]

InChI

InChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5)23(29-25)16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)27/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/b18-12+

InChIKey

BXVJMAHFHWAYHD-LDADJPATSA-N

Compound name

4-[[3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-2-methyl-1-oxidoquinolin-1-ium-3-ol

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	195.3
[M+Na]+	418.23525	202.9
[M-H]-	394.23875	199.8
[M+NH4]+	413.27985	201.6
[M+K]+	434.20919	192.8
[M+H-H2O]+	378.24329	192.3
[M+HCOO]-	440.24423	208.7
[M+CH3COO]-	454.25988	217.2
[M+Na-2H]-	416.22070	196.5
[M]+	395.24548	199.8
[M]-	395.24658	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.25331

195.3

[M+Na]+

418.23525

202.9

[M-H]-

394.23875

199.8

[M+NH4]+

413.27985

201.6

[M+K]+

434.20919

192.8

[M+H-H2O]+

378.24329

192.3

[M+HCOO]-

440.24423

208.7

[M+CH3COO]-

454.25988

217.2

[M+Na-2H]-

416.22070

196.5

[M]+

395.24548

199.8

[M]-

395.24658

199.8

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

Aurachin b epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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