CID 5281250

Physalien

Structural Information

Molecular Formula
C72H116O4
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C(=C(C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](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+/t65-,66-/m1/s1
InChIKey
XACHQDDXHDTRLX-XLVVAOPESA-N
Compound name
[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-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
3
Annotation Hits

20
References

1010
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

literature stripe

Patent stripe

patents stripe