CID 16075426

Pyrrolidone scaffold 25

Structural Information

Molecular Formula
C46H54N4O6
SMILES
C1COCCN1CCNC(=O)C2=CC=CC(=C2)C[C@H]3C[C@@H](N(C3=O)C[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C46H54N4O6/c51-40(29-37(24-32-10-3-1-4-11-32)45(54)48-43-41-17-8-7-15-35(41)30-42(43)52)31-50-39(27-33-12-5-2-6-13-33)28-38(46(50)55)26-34-14-9-16-36(25-34)44(53)47-18-19-49-20-22-56-23-21-49/h1-17,25,37-40,42-43,51-52H,18-24,26-31H2,(H,47,53)(H,48,54)/t37-,38+,39+,40+,42-,43+/m1/s1
InChIKey
ZNPUXZVLHWJJDC-BPZROKCWSA-N
Compound name
3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.40436 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.41164 267.3
[M+Na]+ 781.39358 259.0
[M-H]- 757.39708 278.5
[M+NH4]+ 776.43818 258.6
[M+K]+ 797.36752 255.5
[M+H-H2O]+ 741.40162 254.3
[M+HCOO]- 803.40256 270.8
[M+CH3COO]- 817.41821 265.4
[M+Na-2H]- 779.37903 255.4
[M]+ 758.40381 261.1
[M]- 758.40491 261.1
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.