CID 171119340

[4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-(4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hexadecanoate

Structural Information

Molecular Formula
C72H110O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CC(C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(=CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)(C)C
InChI
InChI=1S/C72H110O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-67(73)77-65-55-71(9,10)63(61(7)69(65)75)53-51-59(5)47-41-45-57(3)43-39-40-44-58(4)46-42-48-60(6)52-54-64-62(8)70(76)66(56-72(64,11)12)78-68(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,66H,13-38,49-50,56H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,57-43+,58-44+,59-47+,60-48+
InChIKey
ASRRJBNPMIYZMP-CHSCTOIBSA-N
Compound name
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1070.8302 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.8375 331.5
[M+Na]+ 1093.8194 342.0
[M-H]- 1069.8229 326.9
[M+NH4]+ 1088.8640 347.9
[M+K]+ 1109.7934 351.5
[M+H-H2O]+ 1053.8275 334.1
[M+HCOO]- 1115.8284 335.2
[M+CH3COO]- 1129.8441 351.6
[M+Na-2H]- 1091.8049 313.3
[M]+ 1070.8297 334.0
[M]- 1070.8307 334.0
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.