CID 22015237

Schembl1290373

Structural Information

Molecular Formula
C24H40O2
SMILES
CCCCCCCCCCCCCCCCC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(24(25)26)22-19-16-15-17-20-22/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,25,26)
InChIKey
MKJHXLKVZNDNDB-UHFFFAOYSA-N
Compound name
2-phenyloctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1436
Patents

360.30283 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.310106 199.4
[M+Na]+ 383.292048 199.5
[M-H]- 359.295554 198.6
[M+NH4]+ 378.336653 210.9
[M+K]+ 399.265988 194.3
[M+H-H2O]+ 343.300090 190.9
[M+HCOO]- 405.301031 215.9
[M+CH3COO]- 419.316681 218.4
[M+Na-2H]- 381.277496 196.3
[M]+ 360.30228142 203.7
[M]- 360.30337858 203.7
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