CID 5480962

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

Structural Information

Molecular Formula
C38H43N3O5
SMILES
C1[C@H]2C=C[C@@H]1[C@H]([C@@H]2C(=O)NCCC3=CC=CC=C3)C(=O)NC[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O
InChI
InChI=1S/C38H43N3O5/c42-30(21-29(19-25-11-5-2-6-12-25)36(44)41-35-31-14-8-7-13-26(31)22-32(35)43)23-40-38(46)34-28-16-15-27(20-28)33(34)37(45)39-18-17-24-9-3-1-4-10-24/h1-16,27-30,32-35,42-43H,17-23H2,(H,39,45)(H,40,46)(H,41,44)/t27-,28+,29-,30+,32-,33-,34-,35+/m1/s1
InChIKey
PDSNZFRKZAQSQO-NBHWVKISSA-N
Compound name
(1S,2R,3R,4R)-3-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-N-(2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.32025 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32753 240.9
[M+Na]+ 644.30947 235.7
[M-H]- 620.31297 249.8
[M+NH4]+ 639.35407 246.3
[M+K]+ 660.28341 232.3
[M+H-H2O]+ 604.31751 233.6
[M+HCOO]- 666.31845 253.1
[M+CH3COO]- 680.33410 267.7
[M+Na-2H]- 642.29492 232.8
[M]+ 621.31970 238.7
[M]- 621.32080 238.7
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.