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
1
Annotation Hits

0
References

0
Patents

354.3134 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.32068 192.8
[M+Na]+ 377.30262 196.1
[M-H]- 353.30612 194.3
[M+NH4]+ 372.34722 199.7
[M+K]+ 393.27656 191.7
[M+H-H2O]+ 337.31066 184.7
[M+HCOO]- 399.31160 209.3
[M+CH3COO]- 413.32725 219.4
[M+Na-2H]- 375.28807 191.2
[M]+ 354.31285 203.3
[M]- 354.31395 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.