CID 5481097

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

Structural Information

Molecular Formula
C34H43N2O9P
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCP(=O)(O)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C34H43N2O9P/c1-34(2,3)45-33(40)35-28(18-22-9-5-4-6-10-22)29(37)20-25(17-23-13-15-26(16-14-23)44-21-46(41,42)43)32(39)36-31-27-12-8-7-11-24(27)19-30(31)38/h4-16,25,28-31,37-38H,17-21H2,1-3H3,(H,35,40)(H,36,39)(H2,41,42,43)/t25-,28+,29+,30-,31+/m1/s1
InChIKey
RNZNPEWBXULAHX-QQUXCFAXSA-N
Compound name
[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]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.2706 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.27788 248.6
[M+Na]+ 677.25982 242.5
[M-H]- 653.26332 250.6
[M+NH4]+ 672.30442 246.9
[M+K]+ 693.23376 243.8
[M+H-H2O]+ 637.26786 237.7
[M+HCOO]- 699.26880 260.7
[M+CH3COO]- 713.28445 266.9
[M+Na-2H]- 675.24527 243.4
[M]+ 654.27005 248.8
[M]- 654.27115 248.8
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.