CID 447342

Chembl93280

Structural Information

Molecular Formula
C27H29N7O3
SMILES
CN1C2=CC=CC=C2N=C1CCC(=O)NC3=CC4=C(C=C3)C=CN4CC[C@H](CO)N5C=C(N=C5)C(=O)N
InChI
InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1
InChIKey
MBHAURHGCAJBCN-HXUWFJFHSA-N
Compound name
1-[(2R)-1-hydroxy-4-[6-[3-(1-methylbenzimidazol-2-yl)propanoylamino]indol-1-yl]butan-2-yl]imidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

499.2332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.24048 215.3
[M+Na]+ 522.22242 221.6
[M-H]- 498.22592 222.0
[M+NH4]+ 517.26702 221.1
[M+K]+ 538.19636 215.9
[M+H-H2O]+ 482.23046 205.2
[M+HCOO]- 544.23140 232.5
[M+CH3COO]- 558.24705 222.2
[M+Na-2H]- 520.20787 212.4
[M]+ 499.23265 220.8
[M]- 499.23375 220.8
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.