PubChemLite - Aurachin a (C25H33NO3)

Structural Information

Molecular Formula

SMILES

CC1=[N+](C2=CC=CC=C2C3=C1O[C@@H](C3)[C@@](C)(CC/C=C(\C)/CCC=C(C)C)O)[O-]

InChI

InChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)29-23/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/b18-12+/t23-,25+/m0/s1

InChIKey

ZEUIHPOXFICJIT-QOSXKSOISA-N

Compound name

(2R,5E)-6,10-dimethyl-2-[(2S)-4-methyl-5-oxido-1,2-dihydrofuro[2,3-c]quinolin-5-ium-2-yl]undeca-5,9-dien-2-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	199.3
[M+Na]+	418.23525	211.1
[M+NH4]+	413.27985	205.6
[M+K]+	434.20919	208.4
[M-H]-	394.23875	201.7
[M+Na-2H]-	416.22070	199.3
[M]+	395.24548	201.6
[M]-	395.24658	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.25331

199.3

[M+Na]+

418.23525

211.1

[M+NH4]+

413.27985

205.6

[M+K]+

434.20919

208.4

[M-H]-

394.23875

201.7

[M+Na-2H]-

416.22070

199.3

[M]+

395.24548

201.6

[M]-

395.24658

201.6

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

Aurachin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe