CID 5496642

N-[2-hydroxy-1-indanyl]-5-[(2-tertiarybutylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4-hydroxy-2-(1-phenylethyl)-pentanamide

Structural Information

Molecular Formula
C39H50N4O6
SMILES
C[C@H](C1=CC=CC=C1)[C@H](C[C@@H](CN2CCN(C[C@H]2C(=O)NC(C)(C)C)CC3=CC4=C(C=C3)OCO4)O)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O
InChI
InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31+,32+,33-,36+/m1/s1
InChIKey
MJIRDPUZGGHJMX-OIVSQUILSA-N
Compound name
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-phenylhexyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.37305 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.38033 255.1
[M+Na]+ 693.36227 249.6
[M-H]- 669.36577 263.3
[M+NH4]+ 688.40687 251.1
[M+K]+ 709.33621 249.2
[M+H-H2O]+ 653.37031 246.1
[M+HCOO]- 715.37125 256.4
[M+CH3COO]- 729.38690 276.5
[M+Na-2H]- 691.34772 246.9
[M]+ 670.37250 252.3
[M]- 670.37360 252.3
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.