CID 46936633

5-chloro-1h-indole-2-carboxylic acid{[cyclopentyl-(2-hydroxy-ethyl)-carbamoyl]-methyl}-amide

Structural Information

Molecular Formula
C18H24ClN3O3
SMILES
C1CCC(C1)N(CCO)[C@@H](CNC(=O)C2=CC3=C(N2)C=CC(=C3)Cl)O
InChI
InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1
InChIKey
VXABTOCIIZSEPD-QGZVFWFLSA-N
Compound name
5-chloro-N-[(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

365.1506 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15788 185.0
[M+Na]+ 388.13982 188.7
[M-H]- 364.14332 188.5
[M+NH4]+ 383.18442 199.1
[M+K]+ 404.11376 183.6
[M+H-H2O]+ 348.14786 178.1
[M+HCOO]- 410.14880 199.0
[M+CH3COO]- 424.16445 213.3
[M+Na-2H]- 386.12527 183.2
[M]+ 365.15005 184.7
[M]- 365.15115 184.7
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

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