CID 5481998

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-[(3-methylbenzofuran-2-yl)methyl]piperazine-2-carboxamide

Structural Information

Molecular Formula
C40H50N4O5
SMILES
CC1=C(OC2=CC=CC=C12)CN3CCN([C@@H](C3)C(=O)NC(C)(C)C)C[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/C40H50N4O5/c1-26-31-15-10-11-17-35(31)49-36(26)25-43-18-19-44(33(24-43)39(48)42-40(2,3)4)23-30(45)21-29(20-27-12-6-5-7-13-27)38(47)41-37-32-16-9-8-14-28(32)22-34(37)46/h5-17,29-30,33-34,37,45-46H,18-25H2,1-4H3,(H,41,47)(H,42,48)/t29-,30+,33+,34-,37+/m1/s1
InChIKey
WHERZNBVXWXRIV-LFYNLAODSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.3781 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.38538 258.1
[M+Na]+ 689.36732 255.0
[M-H]- 665.37082 266.6
[M+NH4]+ 684.41192 256.1
[M+K]+ 705.34126 251.9
[M+H-H2O]+ 649.37536 248.1
[M+HCOO]- 711.37630 263.4
[M+CH3COO]- 725.39195 276.0
[M+Na-2H]- 687.35277 250.7
[M]+ 666.37755 257.1
[M]- 666.37865 257.1
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.