CID 16074523

5-isopropyl-1-[(2e,6e,10e,14e,18e,22e,26e,30e)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]-6-(1-naphthoyl)-2,4-pyrimidinedione

Structural Information

Molecular Formula
C63H88N2O3
SMILES
C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CN1C(=C(C(=O)NC1=O)C(C)C)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C63H88N2O3/c1-13-47(4)25-16-26-48(5)27-17-28-49(6)29-18-30-50(7)31-19-32-51(8)33-20-34-52(9)35-21-36-53(10)37-22-38-54(11)39-23-40-55(12)45-65-60(59(46(2)3)62(67)64-63(65)68)61(66)58-44-24-42-56-41-14-15-43-57(56)58/h13-15,24,26,28,30,32,34,36,38,40-44,46H,16-23,25,27,29,31,33,35,37,39,45H2,1-12H3,(H,64,67,68)/b47-13+,48-26+,49-28+,50-30+,51-32+,52-34+,53-36+,54-38+,55-40+
InChIKey
ATIRLLBVOIAUSL-RHBIZTJESA-N
Compound name
6-(naphthalene-1-carbonyl)-1-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

920.6795 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.68678 275.4
[M+Na]+ 943.66872 294.6
[M-H]- 919.67222 276.9
[M+NH4]+ 938.71332 294.6
[M+K]+ 959.64266 296.6
[M+H-H2O]+ 903.67676 283.2
[M+HCOO]- 965.67770 274.7
[M+CH3COO]- 979.69335 325.8
[M+Na-2H]- 941.65417 266.7
[M]+ 920.67895 276.6
[M]- 920.68005 276.6
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.