PubChemLite - Pocenbrodib (C28H32FN3O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC2=C(N1C(=O)OC)C=CC3=C2N=C(N3[C@@H]4CCC[C@H](C4)C(=O)O)[C@@H](C5=C(C=CC(=C5)F)OC)O

InChI

InChI=1S/C28H32FN3O6/c1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)20-14-17(29)8-12-23(20)37-2)32(22)18-6-4-5-16(13-18)27(34)35/h8,10-12,14-16,18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)/t15-,16+,18+,25+/m0/s1

InChIKey

NOUKMOKAEKAWKS-FSEQIFNCSA-N

Compound name

(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

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]+	526.23482	226.1
[M+Na]+	548.21676	230.2
[M-H]-	524.22026	229.4
[M+NH4]+	543.26136	229.5
[M+K]+	564.19070	225.5
[M+H-H2O]+	508.22480	214.5
[M+HCOO]-	570.22574	231.0
[M+CH3COO]-	584.24139	245.5
[M+Na-2H]-	546.20221	218.8
[M]+	525.22699	225.0
[M]-	525.22809	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.23482

226.1

[M+Na]+

548.21676

230.2

[M-H]-

524.22026

229.4

[M+NH4]+

543.26136

229.5

[M+K]+

564.19070

225.5

[M+H-H2O]+

508.22480

214.5

[M+HCOO]-

570.22574

231.0

[M+CH3COO]-

584.24139

245.5

[M+Na-2H]-

546.20221

218.8

[M]+

525.22699

225.0

[M]-

525.22809

225.0

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

Pocenbrodib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe