CID 122227528

Ab-chiminaca

Structural Information

Molecular Formula
C21H29N3O2
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3
InChI
InChI=1S/C21H29N3O2/c1-14(2)19(20(22)25)23-21(26)17-13-24(12-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h6-7,10-11,13-15,19H,3-5,8-9,12H2,1-2H3,(H2,22,25)(H,23,26)/t19-/m0/s1
InChIKey
BLLKAWANSRRHLA-IBGZPJMESA-N
Compound name
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

355.22598 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.23326 187.7
[M+Na]+ 378.21520 189.6
[M-H]- 354.21870 192.3
[M+NH4]+ 373.25980 200.4
[M+K]+ 394.18914 185.8
[M+H-H2O]+ 338.22324 178.9
[M+HCOO]- 400.22418 204.2
[M+CH3COO]- 414.23983 221.0
[M+Na-2H]- 376.20065 184.7
[M]+ 355.22543 183.7
[M]- 355.22653 183.7
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

No patent data available for this compound.