CID 25224808

1128165-86-5

Structural Information

Molecular Formula
C26H38N4O
SMILES
CCCCCCCCNC(=O)/C(=C/C1=C(N(C2=CC=CC=C21)CCCN(C)C)C)/C#N
InChI
InChI=1S/C26H38N4O/c1-5-6-7-8-9-12-16-28-26(31)22(20-27)19-24-21(2)30(18-13-17-29(3)4)25-15-11-10-14-23(24)25/h10-11,14-15,19H,5-9,12-13,16-18H2,1-4H3,(H,28,31)/b22-19+
InChIKey
XXRLIGWROLDOLS-ZBJSNUHESA-N
Compound name
(E)-2-cyano-3-[1-[3-(dimethylamino)propyl]-2-methylindol-3-yl]-N-octylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

142
Patents

422.30457 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.31185 212.4
[M+Na]+ 445.29379 217.8
[M-H]- 421.29729 214.2
[M+NH4]+ 440.33839 222.7
[M+K]+ 461.26773 211.3
[M+H-H2O]+ 405.30183 196.1
[M+HCOO]- 467.30277 229.1
[M+CH3COO]- 481.31842 246.4
[M+Na-2H]- 443.27924 208.5
[M]+ 422.30402 212.8
[M]- 422.30512 212.8
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