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
2
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 240.7
[M+Na]+ 627.33512 238.2
[M-H]- 603.33862 235.2
[M+NH4]+ 622.37972 232.1
[M+K]+ 643.30906 236.4
[M+H-H2O]+ 587.34316 236.4
[M+HCOO]- 649.34410 253.7
[M+CH3COO]- 663.35975 247.0
[M+Na-2H]- 625.32057 233.6
[M]+ 604.34535 244.4
[M]- 604.34645 244.4
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.