CID 67159408

Schembl1781961

Structural Information

Molecular Formula
C30H50O12
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O
InChI
InChI=1S/C30H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)39-19-22-24(34)26(36)27(37)29(40-22)42-30(20-32)28(38)25(35)21(18-31)41-30/h3-4,6-7,9-10,21-22,24-29,31-32,34-38H,2,5,8,11-20H2,1H3/b4-3-,7-6-,10-9-/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey
FMTIXIOZUIIXCE-KIBFYRAHSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

602.3302 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.33748 242.0
[M+Na]+ 625.31942 239.2
[M-H]- 601.32292 237.6
[M+NH4]+ 620.36402 233.1
[M+K]+ 641.29336 236.9
[M+H-H2O]+ 585.32746 236.0
[M+HCOO]- 647.32840 256.2
[M+CH3COO]- 661.34405 248.0
[M+Na-2H]- 623.30487 233.2
[M]+ 602.32965 245.9
[M]- 602.33075 245.9
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

patents stripe