CID 60144367

1613458-70-0

Structural Information

Molecular Formula
C20H27N3O3
SMILES
CC[C@@H](/C=C/C(=O)N1CCC2=CC=CC=C21)NC(=O)C3(CCOCC3)N
InChI
InChI=1S/C20H27N3O3/c1-2-16(22-19(25)20(21)10-13-26-14-11-20)7-8-18(24)23-12-9-15-5-3-4-6-17(15)23/h3-8,16H,2,9-14,21H2,1H3,(H,22,25)/b8-7+/t16-/m0/s1
InChIKey
IVMRHVTWOHFAKG-WAVCKPEOSA-N
Compound name
4-amino-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]oxane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

357.20523 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.21251 187.9
[M+Na]+ 380.19445 189.2
[M-H]- 356.19795 192.3
[M+NH4]+ 375.23905 200.8
[M+K]+ 396.16839 186.6
[M+H-H2O]+ 340.20249 179.6
[M+HCOO]- 402.20343 202.3
[M+CH3COO]- 416.21908 216.5
[M+Na-2H]- 378.17990 187.2
[M]+ 357.20468 182.4
[M]- 357.20578 182.4
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