CID 493828

Chembl421330

Structural Information

Molecular Formula
C43H49N5O6
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NCC4=CC=CC=C4)C[C@H](C[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C43H49N5O6/c1-43(2,39-23-32-25-44-18-17-37(32)54-39)48-20-19-47(35(27-48)42(52)45-24-30-13-7-4-8-14-30)26-33(49)22-31(21-29-11-5-3-6-12-29)41(51)46-40-34-15-9-10-16-38(34)53-28-36(40)50/h3-18,23,25,31,33,35-36,40,49-50H,19-22,24,26-28H2,1-2H3,(H,45,52)(H,46,51)/t31-,33+,35+,36-,40+/m1/s1
InChIKey
NVJUERDAHJXCBV-ZIGGZKNYSA-N
Compound name
(2S)-N-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.3683 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.37558 260.6
[M+Na]+ 754.35752 255.4
[M-H]- 730.36102 269.6
[M+NH4]+ 749.40212 249.9
[M+K]+ 770.33146 253.5
[M+H-H2O]+ 714.36556 246.5
[M+HCOO]- 776.36650 261.4
[M+CH3COO]- 790.38215 259.3
[M+Na-2H]- 752.34297 257.6
[M]+ 731.36775 257.2
[M]- 731.36885 257.2
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.