CID 6453341

Einecs 260-188-7

Structural Information

Molecular Formula
C30H52O12
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO
InChI
InChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)42-30(28(39)26(37)24(35)21(18-31)41-30)29(20-33)27(38)25(36)22(19-32)40-29/h6-7,9-10,21-22,24-28,31-33,35-39H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24-,25-,26+,27+,28-,29+,30+/m1/s1
InChIKey
PACMATUKLHXEAV-ZGVOVRGBSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.3459 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.35318 241.6
[M+Na]+ 627.33512 240.3
[M+NH4]+ 622.37972 234.2
[M+K]+ 643.30906 237.0
[M-H]- 603.33862 234.5
[M+Na-2H]- 625.32057 234.2
[M]+ 604.34535 237.2
[M]- 604.34645 237.2
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.