CID 101183204

[(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] tetradecanoate

Structural Information

Molecular Formula
C66H104O8
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)C)CC(C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)C[C@@H](CC(=O)C)OC(=O)CCCCCCCCCCC)/C)/C
InChI
InChI=1S/C66H104O8/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(72)74-60(50-58(8)68)52-66(11,12)62(70)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61(69)65(9,10)51-59(49-57(7)67)73-63(71)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43-44,49-52H2,1-12H3/b34-33+,39-35+,40-36+,47-45+,48-46+,53-37+,54-38+,55-41+,56-42+/t59-,60-/m1/s1
InChIKey
FLCJCAFJNIGYHV-PUOCLZMASA-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] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1024.7731 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.7804 317.1
[M+Na]+ 1047.7623 327.9
[M-H]- 1023.7658 323.0
[M+NH4]+ 1042.8069 344.7
[M+K]+ 1063.7363 342.9
[M+H-H2O]+ 1007.7704 318.9
[M+HCOO]- 1069.7713 300.3
[M+CH3COO]- 1083.7870 335.1
[M+Na-2H]- 1045.7478 303.6
[M]+ 1024.7726 327.7
[M]- 1024.7736 327.7
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.