CID 447546

Fr236913

Structural Information

Molecular Formula
C24H26N6O3
SMILES
C1=CC=C(C=C1)CNC(=O)NC2=CC3=C(C=C2)C=CN3CC[C@H](CO)N4C=C(N=C4)C(=O)N
InChI
InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
InChIKey
KCCUBLLGAMGDJL-HXUWFJFHSA-N
Compound name
1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-hydroxybutan-2-yl]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

446.20663 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.21391 201.6
[M+Na]+ 469.19585 205.3
[M-H]- 445.19935 207.9
[M+NH4]+ 464.24045 208.7
[M+K]+ 485.16979 200.3
[M+H-H2O]+ 429.20389 190.9
[M+HCOO]- 491.20483 221.8
[M+CH3COO]- 505.22048 235.1
[M+Na-2H]- 467.18130 201.8
[M]+ 446.20608 202.4
[M]- 446.20718 202.4
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.