CID 118796517

Fub-apinaca

Structural Information

Molecular Formula
C25H26FN3O
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CC6=CC=C(C=C6)F
InChI
InChI=1S/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)
InChIKey
MWBHSNBPUSKVDD-UHFFFAOYSA-N
Compound name
N-(1-adamantyl)-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

403.206 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.21328 185.5
[M+Na]+ 426.19522 187.9
[M-H]- 402.19872 184.0
[M+NH4]+ 421.23982 202.1
[M+K]+ 442.16916 180.7
[M+H-H2O]+ 386.20326 172.1
[M+HCOO]- 448.20420 189.8
[M+CH3COO]- 462.21985 190.9
[M+Na-2H]- 424.18067 192.0
[M]+ 403.20545 185.2
[M]- 403.20655 185.2
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