CID 11013671

104801-96-9

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCCCCC[C@@H]1C[C@@H]([C@@H](C(=O)O1)CCCCCC)O
InChI
InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3/t19-,20+,21+/m1/s1
InChIKey
LRXRIVSWHMVULO-HKBOAZHASA-N
Compound name
(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
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 196.0
[M+Na]+ 377.30262 197.4
[M-H]- 353.30612 196.2
[M+NH4]+ 372.34722 207.4
[M+K]+ 393.27656 193.9
[M+H-H2O]+ 337.31066 188.5
[M+HCOO]- 399.31160 210.2
[M+CH3COO]- 413.32725 217.7
[M+Na-2H]- 375.28807 192.8
[M]+ 354.31285 199.9
[M]- 354.31395 199.9
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