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]+ 350.18630 182.2
[M+Na]+ 372.16824 187.3
[M-H]- 348.17174 188.4
[M+NH4]+ 367.21284 193.6
[M+K]+ 388.14218 181.0
[M+H-H2O]+ 332.17628 171.8
[M+HCOO]- 394.17722 199.5
[M+CH3COO]- 408.19287 191.0
[M+Na-2H]- 370.15369 184.1
[M]+ 349.17847 178.8
[M]- 349.17957 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