CID 67471

Dibenzo[a,l]pentacene

Structural Information

Molecular Formula
C30H18
SMILES
C1=CC=C2C(=C1)C=CC3=CC4=CC5=C(C=C6C=CC7=CC=CC=C7C6=C5)C=C4C=C32
InChI
InChI=1S/C30H18/c1-3-7-27-19(5-1)9-11-21-13-23-16-26-18-30-22(12-10-20-6-2-4-8-28(20)30)14-24(26)15-25(23)17-29(21)27/h1-18H
InChIKey
XSTMLGGLUNLJRY-UHFFFAOYSA-N
Compound name
heptacyclo[16.12.0.03,16.05,14.06,11.020,29.021,26]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

46
Patents

378.14084 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14812 190.1
[M+Na]+ 401.13006 201.8
[M-H]- 377.13356 199.1
[M+NH4]+ 396.17466 206.5
[M+K]+ 417.10400 191.4
[M+H-H2O]+ 361.13810 177.1
[M+HCOO]- 423.13904 207.9
[M+CH3COO]- 437.15469 200.4
[M+Na-2H]- 399.11551 201.9
[M]+ 378.14029 193.0
[M]- 378.14139 193.0
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

patents stripe