CID 5743208

Bdbm9195

Structural Information

Molecular Formula
C44H52N2O7
SMILES
COCCOCCOC1=CC=C(C=C1)C[C@H](C[C@@H](CN2[C@H](C[C@@H](C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)O)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O
InChI
InChI=1S/C44H52N2O7/c1-51-20-21-52-22-23-53-39-18-16-33(17-19-39)24-35(43(49)45-42-40-15-9-8-14-34(40)29-41(42)48)28-38(47)30-46-37(26-32-12-6-3-7-13-32)27-36(44(46)50)25-31-10-4-2-5-11-31/h2-19,35-38,41-42,47-48H,20-30H2,1H3,(H,45,49)/t35-,36+,37+,38+,41-,42+/m1/s1
InChIKey
DPHCMTIMWUQMML-CLFXRHAGSA-N
Compound name
(2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.37744 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.38472 269.6
[M+Na]+ 743.36666 264.3
[M-H]- 719.37016 279.6
[M+NH4]+ 738.41126 266.1
[M+K]+ 759.34060 260.1
[M+H-H2O]+ 703.37470 257.1
[M+HCOO]- 765.37564 278.7
[M+CH3COO]- 779.39129 280.2
[M+Na-2H]- 741.35211 258.2
[M]+ 720.37689 271.1
[M]- 720.37799 271.1
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.