CID 146552010

Suvn-i6107

Structural Information

Molecular Formula
C21H23N3O2
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=NN3C=CC=C3C(=C2)CC4=CC=CC=C4)O
InChI
InChI=1S/C21H23N3O2/c25-20-11-5-4-9-17(20)22-21(26)18-14-16(13-15-7-2-1-3-8-15)19-10-6-12-24(19)23-18/h1-3,6-8,10,12,14,17,20,25H,4-5,9,11,13H2,(H,22,26)/t17-,20-/m0/s1
InChIKey
KDRMLOIRRLDLAQ-PXNSSMCTSA-N
Compound name
4-benzyl-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

349.17902 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.186296 182.2
[M+Na]+ 372.168238 187.3
[M-H]- 348.171744 188.4
[M+NH4]+ 367.212843 193.6
[M+K]+ 388.142178 181.0
[M+H-H2O]+ 332.176280 171.8
[M+HCOO]- 394.177221 199.5
[M+CH3COO]- 408.192871 191.0
[M+Na-2H]- 370.153686 184.1
[M]+ 349.17847142 178.8
[M]- 349.17956858 178.8
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