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 219.5
[M+Na]+ 482.27914 237.4
[M+NH4]+ 477.32374 228.9
[M+K]+ 498.25308 226.0
[M-H]- 458.28264 230.4
[M+Na-2H]- 480.26459 228.4
[M]+ 459.28937 225.9
[M]- 459.29047 225.9
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.