CID 493821

Chembl310459

Structural Information

Molecular Formula
C41H53N5O6
SMILES
CC(C)(C)CNC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](COC4=CC=CC=C34)O)O)C(C)(C)C5=CC6=C(O5)C=CN=C6
InChI
InChI=1S/C41H53N5O6/c1-40(2,3)26-43-39(50)32-24-46(41(4,5)36-21-29-22-42-16-15-34(29)52-36)18-17-45(32)23-30(47)20-28(19-27-11-7-6-8-12-27)38(49)44-37-31-13-9-10-14-35(31)51-25-33(37)48/h6-16,21-22,28,30,32-33,37,47-48H,17-20,23-26H2,1-5H3,(H,43,50)(H,44,49)/t28-,30+,32+,33-,37+/m1/s1
InChIKey
YGCFCMYXBQLPMM-FNJVQNSVSA-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-(2,2-dimethylpropyl)-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

711.3996 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.40688 264.6
[M+Na]+ 734.38882 259.7
[M-H]- 710.39232 271.0
[M+NH4]+ 729.43342 255.7
[M+K]+ 750.36276 258.9
[M+H-H2O]+ 694.39686 252.5
[M+HCOO]- 756.39780 263.5
[M+CH3COO]- 770.41345 284.0
[M+Na-2H]- 732.37427 261.9
[M]+ 711.39905 262.9
[M]- 711.40015 262.9
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.