CID 461230

Bdbm825

Structural Information

Molecular Formula
C36H44F3N5O6S2
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCS2)CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CS(=O)(=O)C4=CC=CC5=C4N=CC=C5)NC(=O)C(F)(F)F)O
InChI
InChI=1S/C36H44F3N5O6S2/c1-35(2,3)43-33(47)27-18-29-24(14-16-51-29)19-44(27)20-28(45)25(17-22-9-5-4-6-10-22)41-32(46)26(42-34(48)36(37,38)39)21-52(49,50)30-13-7-11-23-12-8-15-40-31(23)30/h4-13,15,24-29,45H,14,16-21H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t24-,25+,26-,27+,28-,29+/m1/s1
InChIKey
GPEVFYOHNNRULA-IFZRAKSQSA-N
Compound name
(3aR,6S,7aS)-N-tert-butyl-5-[(2R,3S)-2-hydroxy-4-phenyl-3-[[(2S)-3-quinolin-8-ylsulfonyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]butyl]-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.2685 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.27578 253.5
[M+Na]+ 786.25772 247.3
[M-H]- 762.26122 251.8
[M+NH4]+ 781.30232 247.8
[M+K]+ 802.23166 245.0
[M+H-H2O]+ 746.26576 244.8
[M+HCOO]- 808.26670 244.5
[M+CH3COO]- 822.28235 286.1
[M+Na-2H]- 784.24317 256.4
[M]+ 763.26795 249.9
[M]- 763.26905 249.9
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.