CID 66883596

Schembl1032743

Structural Information

Molecular Formula
C30H52O12
SMILES
CCCCC/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/C30H52O12/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/h6-7,9-10,21-22,24-29,31-32,34-38H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey
HYOLCVBYZVOUNB-MVIOKFNFSA-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)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

604.3459 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.35318 242.7
[M+Na]+ 627.33512 239.6
[M-H]- 603.33862 238.3
[M+NH4]+ 622.37972 235.5
[M+K]+ 643.30906 237.9
[M+H-H2O]+ 587.34316 236.7
[M+HCOO]- 649.34410 257.9
[M+CH3COO]- 663.35975 249.0
[M+Na-2H]- 625.32057 233.9
[M]+ 604.34535 247.5
[M]- 604.34645 247.5
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