CID 5322151

5-hydroxy-7-methoxy-2-tritriacontyl-4h-1-benzopyran-4-one

Structural Information

Molecular Formula
C43H74O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O
InChI
InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3
InChIKey
VCUFPKRXFVNKKD-UHFFFAOYSA-N
Compound name
5-hydroxy-7-methoxy-2-tritriacontylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.5587 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.56598 282.8
[M+Na]+ 677.54792 279.5
[M-H]- 653.55142 281.0
[M+NH4]+ 672.59252 282.5
[M+K]+ 693.52186 271.1
[M+H-H2O]+ 637.55596 270.3
[M+HCOO]- 699.55690 293.5
[M+CH3COO]- 713.57255 277.4
[M+Na-2H]- 675.53337 273.5
[M]+ 654.55815 298.1
[M]- 654.55925 298.1
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

No patent data available for this compound.