CID 493825

Chembl432550

Structural Information

Molecular Formula
C40H49N5O6
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NCC4CC4)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/C40H49N5O6/c1-40(2,36-20-29-22-41-15-14-34(29)51-36)45-17-16-44(32(24-45)39(49)42-21-27-12-13-27)23-30(46)19-28(18-26-8-4-3-5-9-26)38(48)43-37-31-10-6-7-11-35(31)50-25-33(37)47/h3-11,14-15,20,22,27-28,30,32-33,37,46-47H,12-13,16-19,21,23-25H2,1-2H3,(H,42,49)(H,43,48)/t28-,30+,32+,33-,37+/m1/s1
InChIKey
HPNJYSSQMDYJFF-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-(cyclopropylmethyl)-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

695.3683 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.37558 247.2
[M+Na]+ 718.35752 244.7
[M-H]- 694.36102 256.1
[M+NH4]+ 713.40212 235.2
[M+K]+ 734.33146 242.0
[M+H-H2O]+ 678.36556 236.8
[M+HCOO]- 740.36650 249.3
[M+CH3COO]- 754.38215 247.1
[M+Na-2H]- 716.34297 244.1
[M]+ 695.36775 247.2
[M]- 695.36885 247.2
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.