CID 13067753

88682-06-8

Structural Information

Molecular Formula
C26H28ClNO4
SMILES
CCCCCC1=CC(=C2C(=C1)OC(C3=C2OC(=O)C(=C3N(C)C4=CC=CC=C4)Cl)(C)C)O
InChI
InChI=1S/C26H28ClNO4/c1-5-6-8-11-16-14-18(29)20-19(15-16)32-26(2,3)21-23(22(27)25(30)31-24(20)21)28(4)17-12-9-7-10-13-17/h7,9-10,12-15,29H,5-6,8,11H2,1-4H3
InChIKey
GDNUYVQDWHSHOD-UHFFFAOYSA-N
Compound name
3-chloro-10-hydroxy-5,5-dimethyl-4-(N-methylanilino)-8-pentylpyrano[3,2-c]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1707 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17798 213.1
[M+Na]+ 476.15992 223.0
[M-H]- 452.16342 223.1
[M+NH4]+ 471.20452 224.4
[M+K]+ 492.13386 219.6
[M+H-H2O]+ 436.16796 203.8
[M+HCOO]- 498.16890 225.4
[M+CH3COO]- 512.18455 239.1
[M+Na-2H]- 474.14537 215.7
[M]+ 453.17015 222.6
[M]- 453.17125 222.6
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.