PubChemLite - 3,4-dihydroxy-2-methyl-4-farnesyl-3h-quinolin-1-ium-1-olate (C25H35NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H35NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,24,27-28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+

InChIKey

QONKLYKAMCVBLM-YEFHWUCQSA-N

Compound name

2-methyl-1-oxido-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-3H-quinolin-1-ium-3,4-diol

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]+	398.26898	202.9
[M+Na]+	420.25092	206.6
[M-H]-	396.25442	200.7
[M+NH4]+	415.29552	213.8
[M+K]+	436.22486	195.0
[M+H-H2O]+	380.25896	200.9
[M+HCOO]-	442.25990	213.2
[M+CH3COO]-	456.27555	212.3
[M+Na-2H]-	418.23637	200.7
[M]+	397.26115	200.7
[M]-	397.26225	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.26898

202.9

[M+Na]+

420.25092

206.6

[M-H]-

396.25442

200.7

[M+NH4]+

415.29552

213.8

[M+K]+

436.22486

195.0

[M+H-H2O]+

380.25896

200.9

[M+HCOO]-

442.25990

213.2

[M+CH3COO]-

456.27555

212.3

[M+Na-2H]-

418.23637

200.7

[M]+

397.26115

200.7

[M]-

397.26225

200.7

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

3,4-dihydroxy-2-methyl-4-farnesyl-3h-quinolin-1-ium-1-olate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe