CID 11495058

Aacba

Structural Information

Molecular Formula
C23H32ClN3O
SMILES
C1CN(C[C@@H]1N)CC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C23H32ClN3O/c24-21-2-1-15(12-27-4-3-19(25)13-27)8-20(21)22(28)26-14-23-9-16-5-17(10-23)7-18(6-16)11-23/h1-2,8,16-19H,3-7,9-14,25H2,(H,26,28)/t16?,17?,18?,19-,23?/m1/s1
InChIKey
MKTUWOIQICPRGK-GYVBGXKYSA-N
Compound name
N-(1-adamantylmethyl)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

401.2234 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.23068 190.9
[M+Na]+ 424.21262 190.9
[M-H]- 400.21612 189.1
[M+NH4]+ 419.25722 209.0
[M+K]+ 440.18656 184.2
[M+H-H2O]+ 384.22066 182.3
[M+HCOO]- 446.22160 190.6
[M+CH3COO]- 460.23725 195.5
[M+Na-2H]- 422.19807 193.5
[M]+ 401.22285 188.8
[M]- 401.22395 188.8
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