CID 491195

Schembl14032578

Structural Information

Molecular Formula
C34H40N6O4
SMILES
CN(C)CCCNC(=O)[C@H](CC1=CNC2=C1C=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C34H40N6O4/c1-39(2)15-6-14-35-34(43)30(18-24-20-36-28-11-10-26(41)19-27(24)28)38-33(42)22-9-12-31-29(17-22)37-32(23-13-16-44-21-23)40(31)25-7-4-3-5-8-25/h9-13,16-17,19-21,25,30,36,41H,3-8,14-15,18H2,1-2H3,(H,35,43)(H,38,42)/t30-/m0/s1
InChIKey
HWWVOLNLYDPZSP-PMERELPUSA-N
Compound name
1-cyclohexyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-2-(furan-3-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

596.3111 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.31838 233.8
[M+Na]+ 619.30032 233.7
[M-H]- 595.30382 244.8
[M+NH4]+ 614.34492 235.8
[M+K]+ 635.27426 230.6
[M+H-H2O]+ 579.30836 224.0
[M+HCOO]- 641.30930 247.9
[M+CH3COO]- 655.32495 238.1
[M+Na-2H]- 617.28577 228.7
[M]+ 596.31055 235.5
[M]- 596.31165 235.5
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