CID 73825227

Schembl30103807

Structural Information

Molecular Formula
C28H28O9
SMILES
CC12CC3C4(C56C1C(C7C=CC8=CC=CC(=O)C8(C7CCC5(C(=O)O4)O)C)(C(=O)O6)OCC2C(=O)O3)C
InChI
InChI=1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3
InChIKey
KUSIVZBQAMNZCO-UHFFFAOYSA-N
Compound name
5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

508.17334 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.18062 245.1
[M+Na]+ 531.16256 249.6
[M-H]- 507.16606 247.1
[M+NH4]+ 526.20716 253.1
[M+K]+ 547.13650 248.2
[M+H-H2O]+ 491.17060 237.3
[M+HCOO]- 553.17154 240.9
[M+CH3COO]- 567.18719 243.4
[M+Na-2H]- 529.14801 237.7
[M]+ 508.17279 244.9
[M]- 508.17389 244.9
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.