CID 5287792

(s)-blebbistatin

Structural Information

Molecular Formula
C18H16N2O2
SMILES
CC1=CC2=C(C=C1)N=C3[C@](C2=O)(CCN3C4=CC=CC=C4)O
InChI
InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
InChIKey
LZAXPYOBKSJSEX-GOSISDBHSA-N
Compound name
(3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

157
Patents

292.1212 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.128476 168.6
[M+Na]+ 315.110418 178.6
[M-H]- 291.113924 173.7
[M+NH4]+ 310.155023 186.6
[M+K]+ 331.084358 172.3
[M+H-H2O]+ 275.118460 159.8
[M+HCOO]- 337.119401 185.5
[M+CH3COO]- 351.135051 179.9
[M+Na-2H]- 313.095866 173.2
[M]+ 292.12065142 167.7
[M]- 292.12174858 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