CID 99116658

3420-36-8

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCC[C@H]1[C@H](O1)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H42O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/t20-,21+/m0/s1
InChIKey
NSYDMBURIUSUDH-LEWJYISDSA-N
Compound name
12-[(2R,3S)-3-octyloxiran-2-yl]dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3593
Patents

354.3134 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.320676 192.8
[M+Na]+ 377.302618 196.1
[M-H]- 353.306124 194.3
[M+NH4]+ 372.347223 199.7
[M+K]+ 393.276558 191.7
[M+H-H2O]+ 337.310660 184.7
[M+HCOO]- 399.311601 209.3
[M+CH3COO]- 413.327251 219.4
[M+Na-2H]- 375.288066 191.2
[M]+ 354.31285142 203.3
[M]- 354.31394858 203.3
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

No patent data available for this compound.