CID 5480964

(1r,2r,3r,4s)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid 2-dibenzylamide 3-{[(2s,4r)-2-hydroxy-4-((1s,2r)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentyl]-amide}

Structural Information

Molecular Formula
C44H47N3O5
SMILES
C1[C@@H]2C=C[C@H]1[C@H]([C@@H]2C(=O)NC[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)C(=O)N(CC6=CC=CC=C6)CC7=CC=CC=C7
InChI
InChI=1S/C44H47N3O5/c48-36(24-35(22-29-12-4-1-5-13-29)42(50)46-41-37-19-11-10-18-32(37)25-38(41)49)26-45-43(51)39-33-20-21-34(23-33)40(39)44(52)47(27-30-14-6-2-7-15-30)28-31-16-8-3-9-17-31/h1-21,33-36,38-41,48-49H,22-28H2,(H,45,51)(H,46,50)/t33-,34+,35+,36-,38+,39+,40+,41-/m0/s1
InChIKey
NEHBCTPMUAFIIW-NYUIQHLQSA-N
Compound name
(1R,2R,3R,4S)-3-N,3-N-dibenzyl-2-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.35156 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.35884 253.9
[M+Na]+ 720.34078 246.8
[M-H]- 696.34428 266.3
[M+NH4]+ 715.38538 255.8
[M+K]+ 736.31472 244.3
[M+H-H2O]+ 680.34882 245.4
[M+HCOO]- 742.34976 265.4
[M+CH3COO]- 756.36541 255.1
[M+Na-2H]- 718.32623 244.6
[M]+ 697.35101 252.0
[M]- 697.35211 252.0
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.