CID 9121

Dibenzo[h,rst]pentaphene

Structural Information

Molecular Formula
C28H16
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C5=CC=CC=C5C6=CC7=CC=CC=C7C(=C64)C=C3
InChI
InChI=1S/C28H16/c1-3-9-19-17(7-1)15-25-21-11-5-6-12-22(21)26-16-18-8-2-4-10-20(18)24-14-13-23(19)27(25)28(24)26/h1-16H
InChIKey
LMNAZSSKDBUVFA-UHFFFAOYSA-N
Compound name
heptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

352.1252 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13248 182.2
[M+Na]+ 375.11442 193.5
[M-H]- 351.11792 190.1
[M+NH4]+ 370.15902 200.2
[M+K]+ 391.08836 183.8
[M+H-H2O]+ 335.12246 169.6
[M+HCOO]- 397.12340 199.5
[M+CH3COO]- 411.13905 192.8
[M+Na-2H]- 373.09987 194.9
[M]+ 352.12465 186.7
[M]- 352.12575 186.7
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