CID 5479366

Chembl45928

Structural Information

Molecular Formula
C40H53N3O5S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCCN3CCSCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C40H53N3O5S/c1-40(2,3)48-39(47)41-34(25-29-10-5-4-6-11-29)35(44)27-32(38(46)42-37-33-14-8-7-13-31(33)26-36(37)45)24-30-17-15-28(16-18-30)12-9-19-43-20-22-49-23-21-43/h4-8,10-11,13-18,32,34-37,44-45H,9,12,19-27H2,1-3H3,(H,41,47)(H,42,46)/t32-,34+,35+,36-,37+/m1/s1
InChIKey
NQCMSKALNPHQKN-VCPMIQRASA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(3-thiomorpholin-4-ylpropyl)phenyl]methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

687.3706 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.37788 258.3
[M+Na]+ 710.35982 250.8
[M-H]- 686.36332 263.4
[M+NH4]+ 705.40442 255.2
[M+K]+ 726.33376 247.0
[M+H-H2O]+ 670.36786 248.3
[M+HCOO]- 732.36880 259.0
[M+CH3COO]- 746.38445 274.7
[M+Na-2H]- 708.34527 251.5
[M]+ 687.37005 256.1
[M]- 687.37115 256.1
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.