CID 21576412

Saq-leup

Structural Information

Molecular Formula
C49H69N7O8
SMILES
CC(C)C[C@@H](C(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C49H69N7O8/c1-30(2)24-39(54-47(62)64-49(6,7)8)46(61)63-41(29-56-28-34-20-13-12-19-33(34)26-40(56)45(60)55-48(3,4)5)37(25-31-16-10-9-11-17-31)52-44(59)38(27-42(50)57)53-43(58)36-23-22-32-18-14-15-21-35(32)51-36/h9-11,14-18,21-23,30,33-34,37-41H,12-13,19-20,24-29H2,1-8H3,(H2,50,57)(H,52,59)(H,53,58)(H,54,62)(H,55,60)/t33-,34+,37-,38-,39-,40-,41+/m0/s1
InChIKey
RSONVZMFCRZTGV-MRMGFILISA-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)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

883.52075 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.52803 282.6
[M+Na]+ 906.50997 284.7
[M-H]- 882.51347 284.0
[M+NH4]+ 901.55457 285.0
[M+K]+ 922.48391 273.8
[M+H-H2O]+ 866.51801 258.5
[M+HCOO]- 928.51895 285.5
[M+CH3COO]- 942.53460 325.7
[M+Na-2H]- 904.49542 312.3
[M]+ 883.52020 321.3
[M]- 883.52130 321.3
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.