CID 5493608

Chembl78876

Structural Information

Molecular Formula
C40H51N5O5
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)C(C)(C)C5=CC6=C(O5)C=CN=C6
InChI
InChI=1S/C40H51N5O5/c1-39(2,3)43-38(49)32-25-45(40(4,5)35-22-29-23-41-16-15-34(29)50-35)18-17-44(32)24-30(46)20-28(19-26-11-7-6-8-12-26)37(48)42-36-31-14-10-9-13-27(31)21-33(36)47/h6-16,22-23,28,30,32-33,36,46-47H,17-21,24-25H2,1-5H3,(H,42,48)(H,43,49)/t28-,30+,32+,33-,36+/m1/s1
InChIKey
WPNGOVIGRGIGBK-SJOQPYOASA-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-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

681.38904 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.39632 256.9
[M+Na]+ 704.37826 253.1
[M-H]- 680.38176 264.4
[M+NH4]+ 699.42286 252.9
[M+K]+ 720.35220 250.9
[M+H-H2O]+ 664.38630 247.1
[M+HCOO]- 726.38724 259.5
[M+CH3COO]- 740.40289 277.4
[M+Na-2H]- 702.36371 252.5
[M]+ 681.38849 255.6
[M]- 681.38959 255.6
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.