CID 71602803

Voxelotor

Structural Information

Molecular Formula
C19H19N3O3
SMILES
CC(C)N1C(=CC=N1)C2=C(C=CC=N2)COC3=CC=CC(=C3C=O)O
InChI
InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
InChIKey
FWCVZAQENIZVMY-UHFFFAOYSA-N
Compound name
2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

109
References

628
Patents

337.14264 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14992 179.8
[M+Na]+ 360.13186 188.2
[M-H]- 336.13536 185.1
[M+NH4]+ 355.17646 190.2
[M+K]+ 376.10580 182.9
[M+H-H2O]+ 320.13990 169.3
[M+HCOO]- 382.14084 198.8
[M+CH3COO]- 396.15649 209.2
[M+Na-2H]- 358.11731 180.4
[M]+ 337.14209 182.8
[M]- 337.14319 182.8
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