CID 86289696

1355681-15-0

Structural Information

Molecular Formula
C21H38O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C21H38O6/c1-16(26-21-19(23)15-18(22)17(2)27-21)13-11-9-7-5-3-4-6-8-10-12-14-20(24)25/h12,14,16-19,21-23H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17+,18-,19-,21-/m1/s1
InChIKey
MTVUVHUAEUQKIN-YWWXTUTHSA-N
Compound name
(E,14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

386.26685 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.27413 199.2
[M+Na]+ 409.25607 199.6
[M-H]- 385.25957 196.9
[M+NH4]+ 404.30067 207.5
[M+K]+ 425.23001 197.1
[M+H-H2O]+ 369.26411 192.1
[M+HCOO]- 431.26505 209.5
[M+CH3COO]- 445.28070 216.8
[M+Na-2H]- 407.24152 193.7
[M]+ 386.26630 201.4
[M]- 386.26740 201.4
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.