CID 503973

Hdp-p-sqv

Structural Information

Molecular Formula
C57H89N6O9P
SMILES
CCCCCCCCCCCCCCCCOCCCOP(=O)(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
InChI
InChI=1S/C57H89N6O9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-25-35-70-36-26-37-71-73(68,69)72-52(42-63-41-46-31-22-21-30-45(46)39-51(63)56(67)62-57(2,3)4)49(38-43-27-19-18-20-28-43)60-55(66)50(40-53(58)64)61-54(65)48-34-33-44-29-23-24-32-47(44)59-48/h18-20,23-24,27-29,32-34,45-46,49-52H,5-17,21-22,25-26,30-31,35-42H2,1-4H3,(H2,58,64)(H,60,66)(H,61,65)(H,62,67)(H,68,69)/t45-,46+,49-,50-,51-,52+/m0/s1
InChIKey
MDNWTXDUPQXERH-AKEJILISSA-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] 3-hexadecoxypropyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1032.6428 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.6501 313.5
[M+Na]+ 1055.6320 316.9
[M-H]- 1031.6355 312.7
[M+NH4]+ 1050.6766 314.8
[M+K]+ 1071.6060 304.4
[M+H-H2O]+ 1015.6401 289.6
[M+HCOO]- 1077.6410 314.8
[M+CH3COO]- 1091.6567 345.8
[M+Na-2H]- 1053.6175 336.8
[M]+ 1032.6423 339.5
[M]- 1032.6433 339.5
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.