CID 129901127

Trihydroxy(tetramethyl)[?]hexone

Structural Information

Molecular Formula
C39H40O14
SMILES
C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3(C7=C8[C@]([C@@H]9C[C@@H]9[C@]8(C6)O)(C(=O)[C@]1(C7=C(C(=O)O1)C)O)C)OC2=O)C
InChI
InChI=1S/C39H40O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,46-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+,22+,23-,24+,34+,35+,36+,37+,38+,39-/m1/s1
InChIKey
WGMJPLYZIFZGET-ACSKRKAESA-N
Compound name
(1S,2S,4S,5S,7R,8S,10R,16R,28E,33S,34S,36R,37R)-4,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.14,8.02,16.05,7.010,14.016,39.033,37.034,36.015,40]tetraconta-13,15(40),19(39),28-tetraene-9,12,18,22,25,30-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.2418 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.24908 256.6
[M+Na]+ 755.23102 262.4
[M-H]- 731.23452 257.4
[M+NH4]+ 750.27562 258.6
[M+K]+ 771.20496 260.0
[M+H-H2O]+ 715.23906 245.6
[M+HCOO]- 777.24000 260.0
[M+CH3COO]- 791.25565 262.9
[M+Na-2H]- 753.21647 262.6
[M]+ 732.24125 259.1
[M]- 732.24235 259.1
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.