CID 131751211

Muridienin 2

Structural Information

Molecular Formula
C37H66O2
SMILES
CCCCCCCCCCCCCC/C=C/CC/C=C/CCCCCCCCCCCCC1=CC(OC1=O)C
InChI
InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3/b17-16+,21-20+
InChIKey
PGJOSPXBOBXUCT-HIASSRJUSA-N
Compound name
4-[(13E,17E)-dotriaconta-13,17-dienyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

542.5063 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.51358 255.5
[M+Na]+ 565.49552 252.7
[M-H]- 541.49902 254.4
[M+NH4]+ 560.54012 247.4
[M+K]+ 581.46946 244.2
[M+H-H2O]+ 525.50356 245.7
[M+HCOO]- 587.50450 267.1
[M+CH3COO]- 601.52015 257.2
[M+Na-2H]- 563.48097 245.2
[M]+ 542.50575 266.7
[M]- 542.50685 266.7
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