CID 6475671

Saq-oleoyl

Structural Information

Molecular Formula
C56H82N6O6
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C56H82N6O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-33-52(64)68-50(40-62-39-44-31-24-23-30-43(44)37-49(62)55(67)61-56(2,3)4)47(36-41-27-20-19-21-28-41)59-54(66)48(38-51(57)63)60-53(65)46-35-34-42-29-25-26-32-45(42)58-46/h12-13,19-21,25-29,32,34-35,43-44,47-50H,5-11,14-18,22-24,30-31,33,36-40H2,1-4H3,(H2,57,63)(H,59,66)(H,60,65)(H,61,67)/b13-12-/t43-,44+,47-,48-,49-,50+/m0/s1
InChIKey
NIFFFJIBTYDCQP-LNASOKRJSA-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] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

934.6296 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.63688 299.0
[M+Na]+ 957.61882 302.4
[M-H]- 933.62232 297.9
[M+NH4]+ 952.66342 300.9
[M+K]+ 973.59276 290.5
[M+H-H2O]+ 917.62686 296.9
[M+HCOO]- 979.62780 301.1
[M+CH3COO]- 993.64345 332.8
[M+Na-2H]- 955.60427 325.1
[M]+ 934.62905 333.2
[M]- 934.63015 333.2
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.