CID 493824

Chembl81811

Structural Information

Molecular Formula
C39H47N5O6
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NC4CC4)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/C39H47N5O6/c1-39(2,35-20-27-21-40-15-14-33(27)50-35)44-17-16-43(31(23-44)38(48)41-28-12-13-28)22-29(45)19-26(18-25-8-4-3-5-9-25)37(47)42-36-30-10-6-7-11-34(30)49-24-32(36)46/h3-11,14-15,20-21,26,28-29,31-32,36,45-46H,12-13,16-19,22-24H2,1-2H3,(H,41,48)(H,42,47)/t26-,29+,31+,32-,36+/m1/s1
InChIKey
YIWOEKZROGXYDW-FPOBZOMASA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-cyclopropyl-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

681.35266 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.35994 243.8
[M+Na]+ 704.34188 241.9
[M-H]- 680.34538 253.0
[M+NH4]+ 699.38648 232.4
[M+K]+ 720.31582 239.2
[M+H-H2O]+ 664.34992 233.6
[M+HCOO]- 726.35086 246.3
[M+CH3COO]- 740.36651 244.1
[M+Na-2H]- 702.32733 241.2
[M]+ 681.35211 243.7
[M]- 681.35321 243.7
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.