CID 5482004

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide

Structural Information

Molecular Formula
C39H49N5O5
SMILES
CC1=CC2=C(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)C=N1
InChI
InChI=1S/C39H49N5O5/c1-25-16-35-29(21-40-25)19-31(49-35)23-43-14-15-44(33(24-43)38(48)42-39(2,3)4)22-30(45)18-28(17-26-10-6-5-7-11-26)37(47)41-36-32-13-9-8-12-27(32)20-34(36)46/h5-13,16,19,21,28,30,33-34,36,45-46H,14-15,17-18,20,22-24H2,1-4H3,(H,41,47)(H,42,48)/t28-,30+,33+,34-,36+/m1/s1
InChIKey
AACGEOQWBRCPAI-GZQRKPJDSA-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-[(6-methylfuro[3,2-c]pyridin-2-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.37335 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.38063 256.5
[M+Na]+ 690.36257 253.8
[M-H]- 666.36607 264.2
[M+NH4]+ 685.40717 253.2
[M+K]+ 706.33651 250.6
[M+H-H2O]+ 650.37061 246.0
[M+HCOO]- 712.37155 260.9
[M+CH3COO]- 726.38720 275.7
[M+Na-2H]- 688.34802 249.8
[M]+ 667.37280 255.7
[M]- 667.37390 255.7
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.