CID 6437053

53950-58-6

Structural Information

Molecular Formula
C36H70O2
SMILES
CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C36H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-36(37)38-31-30-35(6)28-22-27-34(5)26-21-25-33(4)24-20-23-32(2)3/h30,32-34H,7-29,31H2,1-6H3/b35-30+/t33-,34-/m1/s1
InChIKey
JDFCEOMVLWWUMP-LDIAVGPLSA-N
Compound name
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

534.5376 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.54488 253.6
[M+Na]+ 557.52682 254.8
[M+NH4]+ 552.57142 255.2
[M+K]+ 573.50076 253.6
[M-H]- 533.53032 239.6
[M+Na-2H]- 555.51227 253.0
[M]+ 534.53705 250.0
[M]- 534.53815 250.0
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