CID 5495866

N-[2(r)-hydroxy-1(s)-indanyl]-5-[(2(s)-tertiary butylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4(s)-hydroxy-2(r)-phenylmethylpentanamide

Structural Information

Molecular Formula
C38H48N4O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C38H48N4O6/c1-38(2,3)40-37(46)31-23-41(21-26-13-14-33-34(18-26)48-24-47-33)15-16-42(31)22-29(43)19-28(17-25-9-5-4-6-10-25)36(45)39-35-30-12-8-7-11-27(30)20-32(35)44/h4-14,18,28-29,31-32,35,43-44H,15-17,19-24H2,1-3H3,(H,39,45)(H,40,46)/t28-,29+,31+,32-,35+/m1/s1
InChIKey
BJZTWVIYUGVEFV-OQOOGSQVSA-N
Compound name
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.35736 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.36464 251.8
[M+Na]+ 679.34658 247.1
[M-H]- 655.35008 260.1
[M+NH4]+ 674.39118 248.5
[M+K]+ 695.32052 246.0
[M+H-H2O]+ 639.35462 242.4
[M+HCOO]- 701.35556 254.4
[M+CH3COO]- 715.37121 272.9
[M+Na-2H]- 677.33203 244.9
[M]+ 656.35681 249.2
[M]- 656.35791 249.2
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.