CID 6384266

Physalin

Structural Information

Molecular Formula
C72H116O4
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)(C)C
InChI
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+
InChIKey
XACHQDDXHDTRLX-HZXCUAKRSA-N
Compound name
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

1379
Patents

1044.8873 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.8946 329.9
[M+Na]+ 1067.8765 340.5
[M-H]- 1043.8800 321.7
[M+NH4]+ 1062.9211 343.7
[M+K]+ 1083.8505 350.5
[M+H-H2O]+ 1027.8846 332.4
[M+HCOO]- 1089.8855 332.4
[M+CH3COO]- 1103.9012 347.5
[M+Na-2H]- 1065.8620 311.3
[M]+ 1044.8868 331.2
[M]- 1044.8878 331.2
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.