CID 15659572

Tert-butyl n-[(1s,2s,4r)-1-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-4-[[4-[2-(4-oxidomorpholin-4-ium-4-yl)ethoxy]phenyl]methyl]-5-oxo-pentyl]carbamate

Structural Information

Molecular Formula
C39H51N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCC[N+]3(CCOCC3)[O-])C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C39H51N3O8/c1-39(2,3)50-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)49-22-19-42(47)17-20-48-21-18-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
InChIKey
PHEUWVDEZQNZEY-AIIVFDHXSA-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-oxidomorpholin-4-ium-4-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

689.3676 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.37488 257.5
[M+Na]+ 712.35682 248.8
[M-H]- 688.36032 262.4
[M+NH4]+ 707.40142 252.8
[M+K]+ 728.33076 243.4
[M+H-H2O]+ 672.36486 250.9
[M+HCOO]- 734.36580 260.8
[M+CH3COO]- 748.38145 264.0
[M+Na-2H]- 710.34227 255.9
[M]+ 689.36705 252.3
[M]- 689.36815 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.