CID 135565042

Branaplam

Structural Information

Molecular Formula
C22H27N5O2
SMILES
CC1(CC(CC(N1)(C)C)OC2=NN=C(C=C2)C3=C(C=C(C=C3)C4=CNN=C4)O)C
InChI
InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)
InChIKey
STWTUEAWRAIWJG-UHFFFAOYSA-N
Compound name
5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

374
Patents

393.21646 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.22374 197.1
[M+Na]+ 416.20568 204.7
[M-H]- 392.20918 200.1
[M+NH4]+ 411.25028 204.9
[M+K]+ 432.17962 197.0
[M+H-H2O]+ 376.21372 185.0
[M+HCOO]- 438.21466 207.1
[M+CH3COO]- 452.23031 203.8
[M+Na-2H]- 414.19113 197.1
[M]+ 393.21591 193.0
[M]- 393.21701 193.0
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