CID 16076872

Boc-aif-tp3

Structural Information

Molecular Formula
C75H140N4O8
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)OC(C)(C)C
InChI
InChI=1S/C75H140N4O8/c1-10-14-17-20-23-26-29-32-35-38-41-44-47-53-58-84-62-75(63-85-59-54-48-45-42-39-36-33-30-27-24-21-18-15-11-2,64-86-60-55-49-46-43-40-37-34-31-28-25-22-19-16-12-3)79-71(81)68(61-67-56-51-50-52-57-67)77-72(82)69(65(5)13-4)78-70(80)66(6)76-73(83)87-74(7,8)9/h50-52,56-57,65-66,68-69H,10-49,53-55,58-64H2,1-9H3,(H,76,83)(H,77,82)(H,78,80)(H,79,81)/t65-,66-,68-,69-/m0/s1
InChIKey
NNBZBDACTVGNTH-YFCQBNFUSA-N
Compound name
tert-butyl 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

1225.0671 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1226.0744 351.1
[M+Na]+ 1248.0563 358.7
[M-H]- 1224.0598 349.5
[M+NH4]+ 1243.1009 365.9
[M+K]+ 1264.0303 372.3
[M+H-H2O]+ 1208.0644 347.8
[M+HCOO]- 1270.0653 330.4
[M+CH3COO]- 1284.0810 377.9
[M+Na-2H]- 1246.0418 328.9
[M]+ 1225.0666 355.2
[M]- 1225.0676 355.2
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.