CID 24178119

(3as)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4h-pyrrolo[2,3-b]quinolin-4-one

Structural Information

Molecular Formula
C18H16N2O2
SMILES
CC1=C2C(=CC=C1)N=C3[C@](C2=O)(CCN3C4=CC=CC=C4)O
InChI
InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1
InChIKey
NJBBBRZNBVLTRZ-GOSISDBHSA-N
Compound name
(3aS)-3a-hydroxy-5-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

292.1212 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12848 168.6
[M+Na]+ 315.11042 178.6
[M-H]- 291.11392 173.7
[M+NH4]+ 310.15502 186.6
[M+K]+ 331.08436 172.3
[M+H-H2O]+ 275.11846 159.8
[M+HCOO]- 337.11940 185.5
[M+CH3COO]- 351.13505 179.9
[M+Na-2H]- 313.09587 173.2
[M]+ 292.12065 167.7
[M]- 292.12175 167.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe