CID 78162

Palanthrene cyanine b

Structural Information

Molecular Formula
C36H20O4
SMILES
COC1=C2C3=C4C(=C(C=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)OC)C7=C2C8=C(C=C7)C(=O)C9=CC=CC=C9C8=C1
InChI
InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-19(17)35(37)23-14-12-22-32-28(40-2)16-26-18-8-4-6-10-20(18)36(38)24-13-11-21(34(32)30(24)26)31(27)33(22)29(23)25/h3-16H,1-2H3
InChIKey
QAYWRCZPILDEGZ-UHFFFAOYSA-N
Compound name
18,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

516.13617 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.14345 228.3
[M+Na]+ 539.12539 251.4
[M+NH4]+ 534.16999 240.1
[M+K]+ 555.09933 236.7
[M-H]- 515.12889 236.4
[M+Na-2H]- 537.11084 232.1
[M]+ 516.13562 234.9
[M]- 516.13672 234.9
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

patents stripe