CID 491183

Schembl7013521

Structural Information

Molecular Formula
C29H30N6O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)N)C(=O)N)N=C2C6=COC=C6
InChI
InChI=1S/C29H30N6O3/c30-20-7-8-23-22(14-20)19(15-32-23)13-25(27(31)36)34-29(37)17-6-9-26-24(12-17)33-28(18-10-11-38-16-18)35(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,32H,1-5,13,30H2,(H2,31,36)(H,34,37)/t25-/m0/s1
InChIKey
AYBLCTHONWSAOE-VWLOTQADSA-N
Compound name
N-[(2S)-1-amino-3-(5-amino-1H-indol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

510.23795 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.24523 212.0
[M+Na]+ 533.22717 215.3
[M-H]- 509.23067 223.0
[M+NH4]+ 528.27177 217.4
[M+K]+ 549.20111 210.6
[M+H-H2O]+ 493.23521 202.9
[M+HCOO]- 555.23615 227.7
[M+CH3COO]- 569.25180 218.4
[M+Na-2H]- 531.21262 207.9
[M]+ 510.23740 210.1
[M]- 510.23850 210.1
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

patents stripe