CID 5482000

Ethyl 2-[[(3s)-4-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]furo[2,3-b]pyridine-5-carboxylate

Structural Information

Molecular Formula
C41H51N5O7
SMILES
CCOC(=O)C1=CN=C2C(=C1)C=C(O2)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/C41H51N5O7/c1-5-52-40(51)30-18-29-20-32(53-39(29)42-22-30)24-45-15-16-46(34(25-45)38(50)44-41(2,3)4)23-31(47)19-28(17-26-11-7-6-8-12-26)37(49)43-36-33-14-10-9-13-27(33)21-35(36)48/h6-14,18,20,22,28,31,34-36,47-48H,5,15-17,19,21,23-25H2,1-4H3,(H,43,49)(H,44,50)/t28-,31+,34+,35-,36+/m1/s1
InChIKey
CXDXPJIIEKARJN-BWVGLTGSSA-N
Compound name
ethyl 2-[[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]methyl]furo[2,3-b]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.37885 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.38613 265.0
[M+Na]+ 748.36807 260.2
[M-H]- 724.37157 272.4
[M+NH4]+ 743.41267 258.8
[M+K]+ 764.34201 259.4
[M+H-H2O]+ 708.37611 254.6
[M+HCOO]- 770.37705 268.2
[M+CH3COO]- 784.39270 285.2
[M+Na-2H]- 746.35352 257.8
[M]+ 725.37830 266.1
[M]- 725.37940 266.1
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.