CID 115189

69168-45-2

Structural Information

Molecular Formula
C28H32O2
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C28H32O2/c29-26(30)14-9-7-5-3-1-2-4-6-8-11-21-15-16-24-18-17-22-12-10-13-23-19-20-25(21)28(24)27(22)23/h10,12-13,15-20H,1-9,11,14H2,(H,29,30)
InChIKey
JORFLUCVQONOPN-UHFFFAOYSA-N
Compound name
12-pyren-1-yldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

133
Patents

400.24023 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.24751 204.7
[M+Na]+ 423.22945 209.1
[M-H]- 399.23295 206.3
[M+NH4]+ 418.27405 218.1
[M+K]+ 439.20339 201.3
[M+H-H2O]+ 383.23749 194.8
[M+HCOO]- 445.23843 219.5
[M+CH3COO]- 459.25408 228.1
[M+Na-2H]- 421.21490 208.3
[M]+ 400.23968 210.9
[M]- 400.24078 210.9
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