CID 9843900

Cp-91149

Structural Information

Molecular Formula
C21H22ClN3O3
SMILES
CN(C)C(=O)[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O
InChI
InChI=1S/C21H22ClN3O3/c1-25(2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKey
HINJNZFCMLSBCI-PKOBYXMFSA-N
Compound name
5-chloro-N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

49
Patents

399.13498 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14226 193.2
[M+Na]+ 422.12420 203.5
[M+NH4]+ 417.16880 198.8
[M+K]+ 438.09814 200.2
[M-H]- 398.12770 195.8
[M+Na-2H]- 420.10965 198.2
[M]+ 399.13443 195.3
[M]- 399.13553 195.3
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