CID 3009275

Methyl trihydroxy-methyl-tetraoxo-[(2s)-5-oxotetrahydrofuran-2-yl][?]carboxylate

Structural Information

Molecular Formula
C31H24O12
SMILES
CC1=CC2=C(C(=C1)O)C(=O)[C@]3(C(=O)C4C=CC3(C2=O)CC5=CC6=C(C(=O)C[C@@](O6)([C@@H]7CCC(=O)O7)C(=O)OC)C(=C45)O)O
InChI
InChI=1S/C31H24O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,32,35,40H,3-4,10-11H2,1-2H3/t14?,19-,29?,30+,31-/m0/s1
InChIKey
SXOFSFPEYSEIJC-NGOBTPSHSA-N
Compound name
methyl (7R,15S)-11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.1268 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.13408 228.0
[M+Na]+ 611.11602 237.5
[M-H]- 587.11952 235.4
[M+NH4]+ 606.16062 239.5
[M+K]+ 627.08996 236.2
[M+H-H2O]+ 571.12406 224.9
[M+HCOO]- 633.12500 227.2
[M+CH3COO]- 647.14065 232.9
[M+Na-2H]- 609.10147 237.5
[M]+ 588.12625 231.9
[M]- 588.12735 231.9
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.