CID 461215

Tya5

Structural Information

Molecular Formula
C38H52N4O6S2
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CS(=O)C4=CC5=CC=CC=C5C=C4)NS(=O)(=O)C)O
InChI
InChI=1S/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/m0/s1
InChIKey
HSGWMHCBWWNMPP-SRYSGFPJSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-naphthalen-2-ylsulfinylpropanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

724.3328 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.34008 247.9
[M+Na]+ 747.32202 239.2
[M-H]- 723.32552 248.9
[M+NH4]+ 742.36662 242.5
[M+K]+ 763.29596 236.9
[M+H-H2O]+ 707.33006 239.3
[M+HCOO]- 769.33100 241.1
[M+CH3COO]- 783.34665 284.1
[M+Na-2H]- 745.30747 250.7
[M]+ 724.33225 245.0
[M]- 724.33335 245.0
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