CID 102204796

Bis[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedioate

Structural Information

Molecular Formula
C42H56O14
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)\C)\C
InChI
InChI=1S/C42H56O14/c1-25(15-9-17-27(3)19-11-21-29(5)39(51)55-41-37(49)35(47)33(45)31(23-43)53-41)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)40(52)56-42-38(50)36(48)34(46)32(24-44)54-42/h7-22,31-38,41-50H,23-24H2,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+/t31-,32-,33-,34-,35+,36+,37-,38-,41+,42+/m1/s1
InChIKey
ZVGZSPSYISRPRS-OKRWTFKHSA-N
Compound name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.367 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.37428 259.2
[M+Na]+ 807.35622 256.9
[M-H]- 783.35972 259.4
[M+NH4]+ 802.40082 259.4
[M+K]+ 823.33016 249.9
[M+H-H2O]+ 767.36426 245.1
[M+HCOO]- 829.36520 260.8
[M+CH3COO]- 843.38085 286.7
[M+Na-2H]- 805.34167 286.9
[M]+ 784.36645 271.4
[M]- 784.36755 271.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.