CID 86289781

Oscr#21

Structural Information

Molecular Formula
C19H34O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C19H34O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h10,12,15-17,19-21H,2-9,11,13-14H2,1H3,(H,22,23)/b12-10+/t15-,16+,17+,19+/m0/s1
InChIKey
DEQPIGLSNWHDFR-VATKAKJBSA-N
Compound name
(E)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

358.23553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.24281 190.0
[M+Na]+ 381.22475 191.5
[M-H]- 357.22825 188.0
[M+NH4]+ 376.26935 199.4
[M+K]+ 397.19869 188.8
[M+H-H2O]+ 341.23279 183.0
[M+HCOO]- 403.23373 202.0
[M+CH3COO]- 417.24938 209.9
[M+Na-2H]- 379.21020 186.7
[M]+ 358.23498 192.1
[M]- 358.23608 192.1
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