CID 479188

Saq-val

Structural Information

Molecular Formula
C43H59N7O6
SMILES
CC(C)C(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)N
InChI
InChI=1S/C43H59N7O6/c1-26(2)38(45)42(55)56-36(25-50-24-30-17-10-9-16-29(30)22-35(50)41(54)49-43(3,4)5)33(21-27-13-7-6-8-14-27)47-40(53)34(23-37(44)51)48-39(52)32-20-19-28-15-11-12-18-31(28)46-32/h6-8,11-15,18-20,26,29-30,33-36,38H,9-10,16-17,21-25,45H2,1-5H3,(H2,44,51)(H,47,53)(H,48,52)(H,49,54)/t29-,30+,33-,34-,35-,36+,38?/m0/s1
InChIKey
SVMMFLCFDOEXLB-SUDBHJDRSA-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] 2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

769.4527 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.45998 266.7
[M+Na]+ 792.44192 269.1
[M-H]- 768.44542 266.6
[M+NH4]+ 787.48652 269.1
[M+K]+ 808.41586 260.5
[M+H-H2O]+ 752.44996 243.5
[M+HCOO]- 814.45090 270.0
[M+CH3COO]- 828.46655 307.9
[M+Na-2H]- 790.42737 295.5
[M]+ 769.45215 305.9
[M]- 769.45325 305.9
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.