CID 493827

Chembl82490

Structural Information

Molecular Formula
C42H47N5O6
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NC4=CC=CC=C4)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/C42H47N5O6/c1-42(2,38-23-30-24-43-18-17-36(30)53-38)47-20-19-46(34(26-47)41(51)44-31-13-7-4-8-14-31)25-32(48)22-29(21-28-11-5-3-6-12-28)40(50)45-39-33-15-9-10-16-37(33)52-27-35(39)49/h3-18,23-24,29,32,34-35,39,48-49H,19-22,25-27H2,1-2H3,(H,44,51)(H,45,50)/t29-,32+,34+,35-,39+/m1/s1
InChIKey
YPJCTBPUFMHYHH-FUQZLJLBSA-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]-4-(2-furo[3,2-c]pyridin-2-ylpropan-2-yl)-N-phenylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.35266 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.35994 257.1
[M+Na]+ 740.34188 252.3
[M-H]- 716.34538 266.2
[M+NH4]+ 735.38648 246.9
[M+K]+ 756.31582 250.5
[M+H-H2O]+ 700.34992 243.1
[M+HCOO]- 762.35086 258.1
[M+CH3COO]- 776.36651 256.2
[M+Na-2H]- 738.32733 254.4
[M]+ 717.35211 253.4
[M]- 717.35321 253.4
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.