CID 101183205

[(4s,8e,10e,12e,14e,16e,18e,20e,22e,24e,29s)-29-dodecanoyloxy-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate

Structural Information

Molecular Formula
C64H100O8
SMILES
CCCCCCCCCCCC(=O)O[C@@H](CC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(C[C@H](OC(=O)CCCCCCCCCCC)CC(=O)C)(C)C)\C)\C)/C)/C)(C)C)CC(=O)C
InChI
InChI=1S/C64H100O8/c1-13-15-17-19-21-23-25-27-29-41-61(69)71-57(47-55(7)65)49-63(9,10)59(67)45-43-53(5)39-33-37-51(3)35-31-32-36-52(4)38-34-40-54(6)44-46-60(68)64(11,12)50-58(48-56(8)66)72-62(70)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,57-58H,13-30,41-42,47-50H2,1-12H3/b32-31+,37-33+,38-34+,45-43+,46-44+,51-35+,52-36+,53-39+,54-40+/t57-,58-/m1/s1
InChIKey
YBROMIZOJXNWSO-RCKPQAPXSA-N
Compound name
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-29-dodecanoyloxy-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

996.7418 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.74908 312.1
[M+Na]+ 1019.7310 323.1
[M-H]- 995.73452 318.7
[M+NH4]+ 1014.7756 339.6
[M+K]+ 1035.7050 337.4
[M+H-H2O]+ 979.73906 314.0
[M+HCOO]- 1041.7400 295.9
[M+CH3COO]- 1055.7557 330.6
[M+Na-2H]- 1017.7165 299.1
[M]+ 996.74125 322.1
[M]- 996.74235 322.1
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.