CID 388350

Nsc683206

Structural Information

Molecular Formula
C28H36O12
SMILES
C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)COC4C(C(C(C(O4)CO)O)O)OC(=O)C)C5=C2CCC(O5)(C)C)C
InChI
InChI=1S/C28H36O12/c1-11-12(2)36-23-15-6-7-28(4,5)40-24(15)18-14(8-17(31)39-25(18)19(23)20(11)32)10-35-27-26(37-13(3)30)22(34)21(33)16(9-29)38-27/h8,11-12,16,20-22,26-27,29,32-34H,6-7,9-10H2,1-5H3/t11-,12-,16?,20-,21?,22?,26?,27?/m0/s1
InChIKey
HJIRONKLYSGLHX-QXVLUIKTSA-N
Compound name
[4,5-dihydroxy-6-(hydroxymethyl)-2-[[(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-4-oxo-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-6-yl]methoxy]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2207 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.22798 235.4
[M+Na]+ 587.20992 240.3
[M-H]- 563.21342 241.3
[M+NH4]+ 582.25452 236.6
[M+K]+ 603.18386 244.6
[M+H-H2O]+ 547.21796 226.1
[M+HCOO]- 609.21890 234.0
[M+CH3COO]- 623.23455 257.2
[M+Na-2H]- 585.19537 255.0
[M]+ 564.22015 241.8
[M]- 564.22125 241.8
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.