CID 493820

Chembl312238

Structural Information

Molecular Formula
C40H51N5O6
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](COC4=CC=CC=C34)O)O)C(C)(C)C5=CC6=C(O5)C=CN=C6
InChI
InChI=1S/C40H51N5O6/c1-39(2,3)43-38(49)31-24-45(40(4,5)35-21-28-22-41-16-15-33(28)51-35)18-17-44(31)23-29(46)20-27(19-26-11-7-6-8-12-26)37(48)42-36-30-13-9-10-14-34(30)50-25-32(36)47/h6-16,21-22,27,29,31-32,36,46-47H,17-20,23-25H2,1-5H3,(H,42,48)(H,43,49)/t27-,29+,31+,32-,36+/m1/s1
InChIKey
MUULRSITXOVVFK-WGAQAMEHSA-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-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

697.3839 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.39118 260.8
[M+Na]+ 720.37312 256.4
[M-H]- 696.37662 267.5
[M+NH4]+ 715.41772 252.5
[M+K]+ 736.34706 255.7
[M+H-H2O]+ 680.38116 248.9
[M+HCOO]- 742.38210 260.1
[M+CH3COO]- 756.39775 281.4
[M+Na-2H]- 718.35857 258.5
[M]+ 697.38335 258.9
[M]- 697.38445 258.9
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.