CID 10508871

Capsoside a

Structural Information

Molecular Formula
C33H58O15
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)C/C=C\CC
InChI
InChI=1S/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h6,13,21-23,26-34,37-42H,3-5,7-12,14-20H2,1-2H3/b13-6-/t21-,22-,23-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
InChIKey
WMXPZMBCAXYUAO-OVAVGRNBSA-N
Compound name
[(2S)-2-[(Z)-hex-3-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

694.37756 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.384836 252.1
[M+Na]+ 717.366778 251.4
[M-H]- 693.370284 258.9
[M+NH4]+ 712.411383 258.5
[M+K]+ 733.340718 246.0
[M+H-H2O]+ 677.374820 240.7
[M+HCOO]- 739.375761 272.7
[M+CH3COO]- 753.391411 269.8
[M+Na-2H]- 715.352226 275.7
[M]+ 694.37701142 253.1
[M]- 694.37810858 253.1
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.