CID 6326378

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]hexanamide

Structural Information

Molecular Formula
C40H54N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCN3CCN(CC3)C)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C40H54N4O6/c1-40(2,3)50-39(48)41-34(25-28-10-6-5-7-11-28)35(45)27-31(38(47)42-37-33-13-9-8-12-30(33)26-36(37)46)24-29-14-16-32(17-15-29)49-23-22-44-20-18-43(4)19-21-44/h5-17,31,34-37,45-46H,18-27H2,1-4H3,(H,41,48)(H,42,47)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
XJMAXQMSDUBZFJ-SZNOJMITSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.40436 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.41164 259.9
[M+Na]+ 709.39358 252.5
[M-H]- 685.39708 264.7
[M+NH4]+ 704.43818 254.8
[M+K]+ 725.36752 250.2
[M+H-H2O]+ 669.40162 247.9
[M+HCOO]- 731.40256 263.6
[M+CH3COO]- 745.41821 277.9
[M+Na-2H]- 707.37903 252.6
[M]+ 686.40381 257.0
[M]- 686.40491 257.0
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

No patent data available for this compound.