CID 5479372

Chembl48281

Structural Information

Molecular Formula
C41H64N2O5
SMILES
CCCCCCCCCCCCCCC[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O
InChI
InChI=1S/C41H64N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-26-33(39(46)43-38-34-27-22-21-25-32(34)29-37(38)45)30-36(44)35(28-31-23-18-17-19-24-31)42-40(47)48-41(2,3)4/h17-19,21-25,27,33,35-38,44-45H,5-16,20,26,28-30H2,1-4H3,(H,42,47)(H,43,46)/t33-,35+,36+,37-,38+/m1/s1
InChIKey
IZVMDIJOVOUJPZ-KGJARIPRSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylicosan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.4815 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.48878 274.7
[M+Na]+ 687.47072 267.0
[M-H]- 663.47422 274.8
[M+NH4]+ 682.51532 274.3
[M+K]+ 703.44466 262.5
[M+H-H2O]+ 647.47876 264.7
[M+HCOO]- 709.47970 282.3
[M+CH3COO]- 723.49535 276.8
[M+Na-2H]- 685.45617 264.1
[M]+ 664.48095 278.3
[M]- 664.48205 278.3
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.