CID 16076870

Z-aif-tp2

Structural Information

Molecular Formula
C62H106N4O8
SMILES
CCCCCCCCCCCCCCCCOCC(CO)(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/C62H106N4O8/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-39-45-72-50-62(49-67,51-73-46-40-32-30-28-26-24-22-20-18-16-14-12-10-7-2)66-59(69)56(47-54-41-35-33-36-42-54)64-60(70)57(52(4)8-3)65-58(68)53(5)63-61(71)74-48-55-43-37-34-38-44-55/h33-38,41-44,52-53,56-57,67H,6-32,39-40,45-51H2,1-5H3,(H,63,71)(H,64,70)(H,65,68)(H,66,69)/t52-,53-,56-,57-/m0/s1
InChIKey
IBFOFEAOEGYEEH-YDCGLCMXSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[1-hexadecoxy-2-(hexadecoxymethyl)-3-hydroxypropan-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

1034.801 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.8083 310.9
[M+Na]+ 1057.7902 322.2
[M-H]- 1033.7937 312.0
[M+NH4]+ 1052.8348 321.9
[M+K]+ 1073.7642 325.2
[M+H-H2O]+ 1017.7983 310.5
[M+HCOO]- 1079.7992 297.5
[M+CH3COO]- 1093.8149 346.1
[M+Na-2H]- 1055.7757 292.8
[M]+ 1034.8005 307.9
[M]- 1034.8015 307.9
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.