CID 121860

12-(9-anthroyloxy)stearic acid

Structural Information

Molecular Formula
C33H44O4
SMILES
CCCCCCC(CCCCCCCCCCC(=O)O)OC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31
InChI
InChI=1S/C33H44O4/c1-2-3-4-11-20-28(21-12-9-7-5-6-8-10-13-24-31(34)35)37-33(36)32-29-22-16-14-18-26(29)25-27-19-15-17-23-30(27)32/h14-19,22-23,25,28H,2-13,20-21,24H2,1H3,(H,34,35)
InChIKey
ASGJDCRNPJSBHA-UHFFFAOYSA-N
Compound name
12-(anthracene-9-carbonyloxy)octadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

62
Patents

504.32397 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.33125 234.5
[M+Na]+ 527.31319 235.1
[M-H]- 503.31669 235.3
[M+NH4]+ 522.35779 241.6
[M+K]+ 543.28713 228.4
[M+H-H2O]+ 487.32123 223.9
[M+HCOO]- 549.32217 247.8
[M+CH3COO]- 563.33782 245.2
[M+Na-2H]- 525.29864 231.3
[M]+ 504.32342 242.1
[M]- 504.32452 242.1
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