CID 71968

Avizafone

Structural Information

Molecular Formula
C22H27ClN4O3
SMILES
CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1
InChIKey
LTKOVYBBGBGKTA-SFHVURJKSA-N
Compound name
(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

317
Patents

430.17715 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18443 206.6
[M+Na]+ 453.16637 208.5
[M-H]- 429.16987 212.6
[M+NH4]+ 448.21097 215.5
[M+K]+ 469.14031 204.8
[M+H-H2O]+ 413.17441 197.7
[M+HCOO]- 475.17535 224.4
[M+CH3COO]- 489.19100 240.6
[M+Na-2H]- 451.15182 202.8
[M]+ 430.17660 207.8
[M]- 430.17770 207.8
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