CID 493829

Chembl78514

Structural Information

Molecular Formula
C41H47N5O6S
SMILES
CC(C)(C1=CC2=C(O1)C=CN=C2)N3CCN([C@@H](C3)C(=O)NCC4=CC=CS4)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/C41H47N5O6S/c1-41(2,37-21-29-22-42-15-14-35(29)52-37)46-17-16-45(33(25-46)40(50)43-23-31-11-8-18-53-31)24-30(47)20-28(19-27-9-4-3-5-10-27)39(49)44-38-32-12-6-7-13-36(32)51-26-34(38)48/h3-15,18,21-22,28,30,33-34,38,47-48H,16-17,19-20,23-26H2,1-2H3,(H,43,50)(H,44,49)/t28-,30+,33+,34-,38+/m1/s1
InChIKey
JYRBGDQPGXEOAA-XACKWXGESA-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-(thiophen-2-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.3247 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.33198 254.8
[M+Na]+ 760.31392 251.0
[M-H]- 736.31742 265.0
[M+NH4]+ 755.35852 247.4
[M+K]+ 776.28786 249.9
[M+H-H2O]+ 720.32196 245.9
[M+HCOO]- 782.32290 254.4
[M+CH3COO]- 796.33855 255.0
[M+Na-2H]- 758.29937 251.0
[M]+ 737.32415 255.3
[M]- 737.32525 255.3
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.