CID 38261

Isoporiolide

Structural Information

Molecular Formula
C29H26O12
SMILES
CC1=C(C2=C3C=C1O[C@H]4C(C([C@@H](C(O4)COC(=O)C5=CC=CC(=C5O)C6=C(C=CC(=C6)C(O3)CC2=O)O)O)O)O)O
InChI
InChI=1S/C29H26O12/c1-11-18-9-20-22(23(11)32)17(31)8-19(39-20)12-5-6-16(30)15(7-12)13-3-2-4-14(24(13)33)28(37)38-10-21-25(34)26(35)27(36)29(40-18)41-21/h2-7,9,19,21,25-27,29-30,32-36H,8,10H2,1H3/t19?,21?,25-,26?,27?,29-/m1/s1
InChIKey
ZGRAFMJBVGBGRY-DFGJGPAFSA-N
Compound name
(16S,19S)-5,16,17,18,23,31-hexahydroxy-22-methyl-13,20,27,30-tetraoxahexacyclo[19.5.3.12,6.17,11.115,19.024,28]dotriaconta-2(32),3,5,7(31),8,10,21(29),22,24(28)-nonaene-12,25-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.14246 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.14974 234.7
[M+Na]+ 589.13168 236.5
[M+NH4]+ 584.17628 234.9
[M+K]+ 605.10562 243.6
[M-H]- 565.13518 229.7
[M+Na-2H]- 587.11713 248.6
[M]+ 566.14191 233.1
[M]- 566.14301 233.1
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.