CID 5482001

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-[[5-(hydroxymethyl)furo[2,3-b]pyridin-2-yl]methyl]piperazine-2-carboxamide

Structural Information

Molecular Formula
C39H49N5O6
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=CC(=CN=C6O5)CO
InChI
InChI=1S/C39H49N5O6/c1-39(2,3)42-37(49)33-23-43(22-31-18-29-16-26(24-45)20-40-38(29)50-31)13-14-44(33)21-30(46)17-28(15-25-9-5-4-6-10-25)36(48)41-35-32-12-8-7-11-27(32)19-34(35)47/h4-12,16,18,20,28,30,33-35,45-47H,13-15,17,19,21-24H2,1-3H3,(H,41,48)(H,42,49)/t28-,30+,33+,34-,35+/m1/s1
InChIKey
HGLNUSNAKTZJGO-RKBYETOKSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[[5-(hydroxymethyl)furo[2,3-b]pyridin-2-yl]methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.3683 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.37558 256.0
[M+Na]+ 706.35752 252.4
[M-H]- 682.36102 262.5
[M+NH4]+ 701.40212 251.3
[M+K]+ 722.33146 249.9
[M+H-H2O]+ 666.36556 245.9
[M+HCOO]- 728.36650 259.2
[M+CH3COO]- 742.38215 276.3
[M+Na-2H]- 704.34297 249.8
[M]+ 683.36775 255.0
[M]- 683.36885 255.0
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.