CID 57473060

Deterrol stearate

Structural Information

Molecular Formula
C33H50O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(=C2C=C1)C)C(=C)C
InChI
InChI=1S/C33H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21-25H,2,5-20,26H2,1,3-4H3
InChIKey
LIMRDFZTVWETFB-UHFFFAOYSA-N
Compound name
(4-methyl-7-prop-1-en-2-ylazulen-1-yl)methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

478.38107 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.38835 228.2
[M+Na]+ 501.37029 228.9
[M-H]- 477.37379 231.5
[M+NH4]+ 496.41489 238.6
[M+K]+ 517.34423 225.8
[M+H-H2O]+ 461.37833 221.1
[M+HCOO]- 523.37927 244.8
[M+CH3COO]- 537.39492 244.1
[M+Na-2H]- 499.35574 220.8
[M]+ 478.38052 235.0
[M]- 478.38162 235.0
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