CID 10328439

Saq-phep

Structural Information

Molecular Formula
C52H67N7O8
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](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)[C@H](CC6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C52H67N7O8/c1-51(2,3)58-48(63)43-29-36-22-13-14-23-37(36)31-59(43)32-44(66-49(64)42(28-34-19-11-8-12-20-34)57-50(65)67-52(4,5)6)40(27-33-17-9-7-10-18-33)55-47(62)41(30-45(53)60)56-46(61)39-26-25-35-21-15-16-24-38(35)54-39/h7-12,15-21,24-26,36-37,40-44H,13-14,22-23,27-32H2,1-6H3,(H2,53,60)(H,55,62)(H,56,61)(H,57,65)(H,58,63)/t36-,37+,40-,41-,42-,43-,44+/m0/s1
InChIKey
JSSASXGDTNXKCE-KMXDSRHSSA-N
Compound name
[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

917.5051 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.51238 284.6
[M+Na]+ 940.49432 288.1
[M-H]- 916.49782 286.4
[M+NH4]+ 935.53892 287.6
[M+K]+ 956.46826 277.1
[M+H-H2O]+ 900.50236 259.7
[M+HCOO]- 962.50330 288.0
[M+CH3COO]- 976.51895 290.5
[M+Na-2H]- 938.47977 313.5
[M]+ 917.50455 325.1
[M]- 917.50565 325.1
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

No patent data available for this compound.