CID 38260

Poriolide

Structural Information

Molecular Formula
C29H26O12
SMILES
CC1=C(C2=C3C=C1O[C@H]4C(C([C@@H](C(O4)COC(=O)C5=C(C=CC(=C5)C6=C(C=CC(=C6)C(O3)CC2=O)O)O)O)O)O)O
InChI
InChI=1S/C29H26O12/c1-11-19-9-21-23(24(11)33)18(32)8-20(39-21)13-3-5-16(30)14(7-13)12-2-4-17(31)15(6-12)28(37)38-10-22-25(34)26(35)27(36)29(40-19)41-22/h2-7,9,20,22,25-27,29-31,33-36H,8,10H2,1H3/t20?,22?,25-,26?,27?,29-/m1/s1
InChIKey
MIOHHCVOLDOCCT-RYPQGDABSA-N
Compound name
(16S,19S)-5,10,16,17,18,23-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 237.6
[M+Na]+ 589.13168 240.4
[M-H]- 565.13518 230.9
[M+NH4]+ 584.17628 237.9
[M+K]+ 605.10562 234.1
[M+H-H2O]+ 549.13972 227.8
[M+HCOO]- 611.14066 239.9
[M+CH3COO]- 625.15631 243.7
[M+Na-2H]- 587.11713 252.6
[M]+ 566.14191 248.4
[M]- 566.14301 248.4
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.