CID 5479309

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-[[4-(carboxymethyl)phenyl]methyl]hexanamide

Structural Information

Molecular Formula
C35H42N2O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCC(=O)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C35H42N2O8/c1-35(2,3)45-34(43)36-28(18-22-9-5-4-6-10-22)29(38)20-25(17-23-13-15-26(16-14-23)44-21-31(40)41)33(42)37-32-27-12-8-7-11-24(27)19-30(32)39/h4-16,25,28-30,32,38-39H,17-21H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/t25-,28+,29+,30-,32+/m1/s1
InChIKey
YDOBPQZYAZNHNJ-KNGUAOONSA-N
Compound name
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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

618.2941 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.30138 244.6
[M+Na]+ 641.28332 239.8
[M-H]- 617.28682 249.0
[M+NH4]+ 636.32792 244.6
[M+K]+ 657.25726 239.5
[M+H-H2O]+ 601.29136 235.5
[M+HCOO]- 663.29230 253.8
[M+CH3COO]- 677.30795 263.1
[M+Na-2H]- 639.26877 238.9
[M]+ 618.29355 245.4
[M]- 618.29465 245.4
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.