CID 455864

Schembl6308157

Structural Information

Molecular Formula
C30H40N2O3S
SMILES
CCCCC1=CN=C(S1)C(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C30H40N2O3S/c1-5-6-17-25-21-31-28(36-25)24(18-22-13-9-7-10-14-22)20-27(33)26(19-23-15-11-8-12-16-23)32-29(34)35-30(2,3)4/h7-16,21,24,26-27,33H,5-6,17-20H2,1-4H3,(H,32,34)/t24?,26-,27-/m0/s1
InChIKey
FTGKBDGHVLTNIC-AXJMSPCVSA-N
Compound name
tert-butyl N-[(2S,3S)-5-(5-butyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

508.27597 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.28325 229.0
[M+Na]+ 531.26519 228.5
[M-H]- 507.26869 234.3
[M+NH4]+ 526.30979 234.6
[M+K]+ 547.23913 223.4
[M+H-H2O]+ 491.27323 219.2
[M+HCOO]- 553.27417 238.6
[M+CH3COO]- 567.28982 241.5
[M+Na-2H]- 529.25064 223.3
[M]+ 508.27542 232.8
[M]- 508.27652 232.8
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.