CID 86289789

1355682-31-3

Structural Information

Molecular Formula
C23H42O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C23H42O6/c1-19-20(24)18-21(25)23(29-19)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(26)27/h14,16,19-21,23-25H,2-13,15,17-18H2,1H3,(H,26,27)/b16-14+/t19-,20+,21+,23+/m0/s1
InChIKey
HJPCXYKWUOGDSW-KRSIWRBNSA-N
Compound name
(E)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

414.29813 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.30541 207.4
[M+Na]+ 437.28735 207.1
[M-H]- 413.29085 204.6
[M+NH4]+ 432.33195 214.5
[M+K]+ 453.26129 203.6
[M+H-H2O]+ 397.29539 199.7
[M+HCOO]- 459.29633 218.0
[M+CH3COO]- 473.31198 221.7
[M+Na-2H]- 435.27280 202.1
[M]+ 414.29758 210.9
[M]- 414.29868 210.9
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