CID 5481100

Ethyl 2-[4-[(2r,4s,5s)-5-(tert-butoxycarbonylamino)-4-hydroxy-2-[[(1s,2r)-2-hydroxyindan-1-yl]carbamoyl]-6-phenyl-hexyl]phenoxy]acetate

Structural Information

Molecular Formula
C37H46N2O8
SMILES
CCOC(=O)COC1=CC=C(C=C1)C[C@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C37H46N2O8/c1-5-45-33(42)23-46-28-17-15-25(16-18-28)19-27(35(43)39-34-29-14-10-9-13-26(29)21-32(34)41)22-31(40)30(20-24-11-7-6-8-12-24)38-36(44)47-37(2,3)4/h6-18,27,30-32,34,40-41H,5,19-23H2,1-4H3,(H,38,44)(H,39,43)/t27-,30+,31+,32-,34+/m1/s1
InChIKey
ANGBTDADURYGDS-OMNLYPNUSA-N
Compound name
ethyl 2-[4-[(2R,4S,5S)-4-hydroxy-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.32544 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.33272 254.3
[M+Na]+ 669.31466 249.0
[M-H]- 645.31816 259.5
[M+NH4]+ 664.35926 253.8
[M+K]+ 685.28860 248.9
[M+H-H2O]+ 629.32270 244.5
[M+HCOO]- 691.32364 264.1
[M+CH3COO]- 705.33929 269.7
[M+Na-2H]- 667.30011 247.8
[M]+ 646.32489 257.2
[M]- 646.32599 257.2
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.