CID 16076871

Z-aif-tp3

Structural Information

Molecular Formula
C78H138N4O8
SMILES
CCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCC)(COCCCCCCCCCCCCCCCC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C78H138N4O8/c1-7-11-14-17-20-23-26-29-32-35-38-41-44-53-60-87-65-78(66-88-61-54-45-42-39-36-33-30-27-24-21-18-15-12-8-2,67-89-62-55-46-43-40-37-34-31-28-25-22-19-16-13-9-3)82-75(84)72(63-70-56-49-47-50-57-70)80-76(85)73(68(5)10-4)81-74(83)69(6)79-77(86)90-64-71-58-51-48-52-59-71/h47-52,56-59,68-69,72-73H,7-46,53-55,60-67H2,1-6H3,(H,79,86)(H,80,85)(H,81,83)(H,82,84)/t68-,69-,72-,73-/m0/s1
InChIKey
VMVCWHWJANDXOP-MGTKOHFZSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1,3-dihexadecoxy-2-(hexadecoxymethyl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1259.0515 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1260.0588 351.2
[M+Na]+ 1282.0407 361.2
[M-H]- 1258.0442 347.4
[M+NH4]+ 1277.0853 364.9
[M+K]+ 1298.0147 370.5
[M+H-H2O]+ 1242.0488 351.2
[M+HCOO]- 1304.0497 334.4
[M+CH3COO]- 1318.0654 381.5
[M+Na-2H]- 1280.0262 329.5
[M]+ 1259.0510 353.6
[M]- 1259.0520 353.6
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.