CID 71591392

Hydroxy-dimethyl-trioxo-[?]carbaldehyde

Structural Information

Molecular Formula
C29H28O10
SMILES
C[C@@H]1C(=C2CCOC(=O)[C@]23[C@@H](O1)[C@@H]4[C@H]5C[C@@H]6C7=C([C@@]5(C=C8C4=C([C@H]3O)C(=O)OC8)C(O6)C)CCOC7=O)C=O
InChI
InChI=1S/C29H28O10/c1-11-14(9-30)15-3-6-36-27(34)29(15)23(31)22-19-13(10-37-26(22)33)8-28-12(2)39-18(7-17(28)21(19)24(29)38-11)20-16(28)4-5-35-25(20)32/h8-9,11-12,17-18,21,23-24,31H,3-7,10H2,1-2H3/t11-,12?,17-,18-,21-,23-,24+,28-,29-/m1/s1
InChIKey
KSVIMJRSROWYDK-YITDRQIRSA-N
Compound name
(1R,8R,9R,16R,18S,19R,20R,22R)-8-hydroxy-16,29-dimethyl-6,10,24-trioxo-5,11,17,25,30-pentaoxaoctacyclo[20.6.2.13,7.01,20.09,14.09,18.023,28.019,31]hentriaconta-2,7(31),14,23(28)-tetraene-15-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.1683 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.17558 205.5
[M+Na]+ 559.15752 206.8
[M-H]- 535.16102 209.1
[M+NH4]+ 554.20212 212.9
[M+K]+ 575.13146 210.0
[M+H-H2O]+ 519.16556 188.7
[M+HCOO]- 581.16650 193.4
[M+CH3COO]- 595.18215 208.3
[M+Na-2H]- 557.14297 209.4
[M]+ 536.16775 207.3
[M]- 536.16885 207.3
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.