CID 85701

2-(3-pentadecylphenoxy)butanoic acid

Structural Information

Molecular Formula
C25H42O3
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)O
InChI
InChI=1S/C25H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-24(4-2)25(26)27/h17,19-21,24H,3-16,18H2,1-2H3,(H,26,27)
InChIKey
MTBHDSNPUORPTN-UHFFFAOYSA-N
Compound name
2-(3-pentadecylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

390.3134 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.32068 206.3
[M+Na]+ 413.30262 206.8
[M-H]- 389.30612 205.7
[M+NH4]+ 408.34722 216.9
[M+K]+ 429.27656 202.1
[M+H-H2O]+ 373.31066 197.6
[M+HCOO]- 435.31160 222.7
[M+CH3COO]- 449.32725 224.4
[M+Na-2H]- 411.28807 202.1
[M]+ 390.31285 212.8
[M]- 390.31395 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe