CID 455865

Chembl81775

Structural Information

Molecular Formula
C29H36N2O4S
SMILES
CCC(=O)C1=CN=C(S1)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C29H36N2O4S/c1-5-24(32)26-19-30-27(36-26)22(16-20-12-8-6-9-13-20)18-25(33)23(17-21-14-10-7-11-15-21)31-28(34)35-29(2,3)4/h6-15,19,22-23,25,33H,5,16-18H2,1-4H3,(H,31,34)/t22-,23+,25+/m1/s1
InChIKey
NGMCNEDPAAWIHS-CUYJMHBOSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propanoyl-1,3-thiazol-2-yl)hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.2396 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24688 226.6
[M+Na]+ 531.22882 226.2
[M-H]- 507.23232 232.2
[M+NH4]+ 526.27342 231.9
[M+K]+ 547.20276 222.2
[M+H-H2O]+ 491.23686 217.2
[M+HCOO]- 553.23780 235.9
[M+CH3COO]- 567.25345 240.9
[M+Na-2H]- 529.21427 220.8
[M]+ 508.23905 230.2
[M]- 508.24015 230.2
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.