CID 162943161

(2s,7r,13r,14r,16s,19s,20s)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione

Structural Information

Molecular Formula
C26H28O8
SMILES
C[C@@]12CCC3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)CC6[C@]37C=CC(=O)O[C@H]7OC6(C)C)C
InChI
InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3/t14?,15?,18-,19+,21-,23-,24-,25-,26+/m0/s1
InChIKey
ZYPFSBYGJYBBBK-GLEICTKYSA-N
Compound name
(2S,7R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.1784 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.18568 189.7
[M+Na]+ 491.16762 200.6
[M-H]- 467.17112 203.6
[M+NH4]+ 486.21222 203.1
[M+K]+ 507.14156 205.0
[M+H-H2O]+ 451.17566 185.7
[M+HCOO]- 513.17660 190.8
[M+CH3COO]- 527.19225 199.7
[M+Na-2H]- 489.15307 194.1
[M]+ 468.17785 198.6
[M]- 468.17895 198.6
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.