CID 146001059

[(1as,1bs,2s,5ar,6s,6as)-1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,5a,6,6a-tetrahydro-1bh-oxireno[[?]:[?]]cyclopenta[[?]]pyran-6-yl] (2e,6s)-6-hydroxy-3,6-dimethyl-octa-2,7-dienoate

Structural Information

Molecular Formula
C25H36O12
SMILES
C/C(=C\C(=O)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]3([C@H]1O3)CO)OC4C(C(C(C(O4)CO)O)O)O)/CC[C@@](C)(C=C)O
InChI
InChI=1S/C25H36O12/c1-4-24(3,32)7-5-12(2)9-15(28)35-20-13-6-8-33-22(16(13)25(11-27)21(20)37-25)36-23-19(31)18(30)17(29)14(10-26)34-23/h4,6,8-9,13-14,16-23,26-27,29-32H,1,5,7,10-11H2,2-3H3/b12-9+/t13-,14?,16-,17?,18?,19?,20+,21+,22+,23?,24-,25-/m1/s1
InChIKey
WSWVJWFSVUZTSO-VXXYALCNSA-N
Compound name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2207 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.22798 210.3
[M+Na]+ 551.20992 213.2
[M-H]- 527.21342 211.8
[M+NH4]+ 546.25452 209.5
[M+K]+ 567.18386 213.1
[M+H-H2O]+ 511.21796 208.1
[M+HCOO]- 573.21890 208.5
[M+CH3COO]- 587.23455 239.7
[M+Na-2H]- 549.19537 210.0
[M]+ 528.22015 217.7
[M]- 528.22125 217.7
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.