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

literature stripe

Patent stripe

patents stripe