CID 163051518

[(4s,8e,10e,12e,14e,16e,18e,20e,22z,24z)-25-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

Structural Information

Molecular Formula
C54H82O6
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@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C54H82O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)59-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54-52(9,10)39-47(56)40-53(54,11)60-54/h23-32,34-37,47-48,56H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36-,42-27+,43-28+,44-31+,45-32-/t47-,48+,53+,54-/m0/s1
InChIKey
MZOHCPDYGCBVKH-SXJCGIHASA-N
Compound name
[(4S,8E,10E,12E,14E,16E,18E,20E,22Z,24Z)-25-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-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

826.61115 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.61843 281.4
[M+Na]+ 849.60037 294.4
[M-H]- 825.60387 283.4
[M+NH4]+ 844.64497 298.7
[M+K]+ 865.57431 300.2
[M+H-H2O]+ 809.60841 285.5
[M+HCOO]- 871.60935 284.1
[M+CH3COO]- 885.62500 300.2
[M+Na-2H]- 847.58582 270.9
[M]+ 826.61060 289.9
[M]- 826.61170 289.9
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.