CID 166177210

Jbi-802 free base

Structural Information

Molecular Formula
C21H22N4O2
SMILES
C1[C@H]([C@@H]1NCC2=CN(N=C2)CC3=CC=C(C=C3)C(=O)NO)C4=CC=CC=C4
InChI
InChI=1S/C21H22N4O2/c26-21(24-27)18-8-6-15(7-9-18)13-25-14-16(12-23-25)11-22-20-10-19(20)17-4-2-1-3-5-17/h1-9,12,14,19-20,22,27H,10-11,13H2,(H,24,26)/t19-,20+/m0/s1
InChIKey
VLTIYMVMEIUCSB-VQTJNVASSA-N
Compound name
N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

362.1743 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18158 188.7
[M+Na]+ 385.16352 202.2
[M+NH4]+ 380.20812 195.6
[M+K]+ 401.13746 198.0
[M-H]- 361.16702 201.6
[M+Na-2H]- 383.14897 199.9
[M]+ 362.17375 195.2
[M]- 362.17485 195.2
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