CID 455866

Chembl315930

Structural Information

Molecular Formula
C29H38N2O4S
SMILES
CCC(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)O
InChI
InChI=1S/C29H38N2O4S/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/h6-15,19,22-25,32-33H,5,16-18H2,1-4H3,(H,31,34)/t22-,23+,24?,25+/m1/s1
InChIKey
JWLUWRQTSIPJQS-JJZURMAISA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[5-(1-hydroxypropyl)-1,3-thiazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.25522 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.26250 226.0
[M+Na]+ 533.24444 224.8
[M-H]- 509.24794 230.3
[M+NH4]+ 528.28904 230.7
[M+K]+ 549.21838 220.8
[M+H-H2O]+ 493.25248 216.9
[M+HCOO]- 555.25342 233.7
[M+CH3COO]- 569.26907 239.4
[M+Na-2H]- 531.22989 220.1
[M]+ 510.25467 228.6
[M]- 510.25577 228.6
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.