CID 163918

114037-60-4

Structural Information

Molecular Formula
C44H64N8O8
SMILES
CCC(C)C(C(=O)NC(C)(CO)CO)NC(=O)CC(C(CC1CCCCC1)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)CCC4=CN=CC=C4)O
InChI
InChI=1S/C44H64N8O8/c1-4-29(2)40(43(60)52-44(3,26-53)27-54)51-39(57)23-37(55)34(20-30-12-7-5-8-13-30)49-42(59)36(22-33-25-46-28-47-33)50-41(58)35(21-31-14-9-6-10-15-31)48-38(56)18-17-32-16-11-19-45-24-32/h6,9-11,14-16,19,24-25,28-30,34-37,40,53-55H,4-5,7-8,12-13,17-18,20-23,26-27H2,1-3H3,(H,46,47)(H,48,56)(H,49,59)(H,50,58)(H,51,57)(H,52,60)
InChIKey
NZGWKVVFXREROW-UHFFFAOYSA-N
Compound name
2-[[5-cyclohexyl-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoyl]amino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

832.48474 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.49202 281.3
[M+Na]+ 855.47396 288.4
[M+NH4]+ 850.51856 287.3
[M+K]+ 871.44790 280.6
[M-H]- 831.47746 281.7
[M+Na-2H]- 853.45941 298.1
[M]+ 832.48419 286.1
[M]- 832.48529 286.1
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