CID 138472434

Pocenbrodib

Structural Information

Molecular Formula
C28H32FN3O6
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

compound 2d structure
2
Annotation Hits

0
References

51
Patents

525.22754 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.23482 228.2
[M+Na]+ 548.21676 238.1
[M+NH4]+ 543.26136 231.1
[M+K]+ 564.19070 235.6
[M-H]- 524.22026 228.9
[M+Na-2H]- 546.20221 228.4
[M]+ 525.22699 229.3
[M]- 525.22809 229.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe