CID 5481649

Chembl290749

Structural Information

Molecular Formula
C41H60N6O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)CC(CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)(CO)O
InChI
InChI=1S/C41H60N6O5/c1-6-27(2)36(39(51)42-23-35-43-32-18-12-13-19-33(32)44-35)45-37(49)31(20-28-14-8-7-9-15-28)22-41(52,26-48)25-47-24-30-17-11-10-16-29(30)21-34(47)38(50)46-40(3,4)5/h7-9,12-15,18-19,27,29-31,34,36,48,52H,6,10-11,16-17,20-26H2,1-5H3,(H,42,51)(H,43,44)(H,45,49)(H,46,50)/t27-,29-,30+,31+,34-,36-,41?/m0/s1
InChIKey
ARDCKWVEEJWENX-ZJULIBPYSA-N
Compound name
(3S,4aS,8aS)-2-[(4R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-benzyl-2-hydroxy-2-(hydroxymethyl)-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.4625 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.46978 259.6
[M+Na]+ 739.45172 250.2
[M-H]- 715.45522 259.5
[M+NH4]+ 734.49632 252.4
[M+K]+ 755.42566 247.9
[M+H-H2O]+ 699.45976 249.7
[M+HCOO]- 761.46070 257.6
[M+CH3COO]- 775.47635 285.6
[M+Na-2H]- 737.43717 255.9
[M]+ 716.46195 253.6
[M]- 716.46305 253.6
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.