CID 5743210

Bdbm9197

Structural Information

Molecular Formula
C46H54N4O6
SMILES
CN1CCN(CC1)C(=O)COC2=CC=C(C=C2)C[C@H](C[C@@H](CN3[C@H](C[C@@H](C3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)O)C(=O)N[C@@H]6[C@@H](CC7=CC=CC=C67)O
InChI
InChI=1S/C46H54N4O6/c1-48-20-22-49(23-21-48)43(53)31-56-40-18-16-34(17-19-40)24-36(45(54)47-44-41-15-9-8-14-35(41)29-42(44)52)28-39(51)30-50-38(26-33-12-6-3-7-13-33)27-37(46(50)55)25-32-10-4-2-5-11-32/h2-19,36-39,42,44,51-52H,20-31H2,1H3,(H,47,54)/t36-,37+,38+,39+,42-,44+/m1/s1
InChIKey
NPVKOSZGOVMKLI-FZDXWARQSA-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-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.40436 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.41164 269.8
[M+Na]+ 781.39358 262.7
[M-H]- 757.39708 279.8
[M+NH4]+ 776.43818 261.5
[M+K]+ 797.36752 257.8
[M+H-H2O]+ 741.40162 255.9
[M+HCOO]- 803.40256 271.8
[M+CH3COO]- 817.41821 267.7
[M+Na-2H]- 779.37903 255.9
[M]+ 758.40381 264.2
[M]- 758.40491 264.2
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.