CID 67446

Ovalene

Structural Information

Molecular Formula
C32H14
SMILES
C1=CC2=C3C4=C1C=CC5=CC6=C7C8=C(C=CC9=C8C1=C(C=C9)C=C(C3=C1C7=C54)C=C2)C=C6
InChI
InChI=1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H
InChIKey
LSQODMMMSXHVCN-UHFFFAOYSA-N
Compound name
ovalene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

13010
Patents

398.10956 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11684 189.1
[M+Na]+ 421.09878 195.0
[M-H]- 397.10228 193.1
[M+NH4]+ 416.14338 205.8
[M+K]+ 437.07272 186.8
[M+H-H2O]+ 381.10682 170.7
[M+HCOO]- 443.10776 197.0
[M+CH3COO]- 457.12341 195.5
[M+Na-2H]- 419.08423 201.2
[M]+ 398.10901 197.0
[M]- 398.11011 197.0
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