CID 56843706

21016-35-3

Structural Information

Molecular Formula
C31H39O3
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC(=[O+]C3=C2CCCC3)C4=CC=C(C=C4)OCCCCC
InChI
InChI=1S/C31H39O3/c1-3-5-9-21-32-26-17-13-24(14-18-26)29-23-31(34-30-12-8-7-11-28(29)30)25-15-19-27(20-16-25)33-22-10-6-4-2/h13-20,23H,3-12,21-22H2,1-2H3/q+1
InChIKey
ABMLSVZYLXFSDF-UHFFFAOYSA-N
Compound name
2,4-bis(4-pentoxyphenyl)-5,6,7,8-tetrahydrochromen-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

459.28992 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.29720 226.3
[M+Na]+ 482.27914 228.7
[M-H]- 458.28264 235.3
[M+NH4]+ 477.32374 233.3
[M+K]+ 498.25308 217.8
[M+H-H2O]+ 442.28718 216.5
[M+HCOO]- 504.28812 241.5
[M+CH3COO]- 518.30377 230.8
[M+Na-2H]- 480.26459 227.6
[M]+ 459.28937 228.7
[M]- 459.29047 228.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.