CID 24878683

Tianmushanol

Structural Information

Molecular Formula
C39H42O14
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@H]([C@]1(C7=C(C(=O)O1)C)O)O)C)OC2=O)C
InChI
InChI=1S/C39H42O14/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/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+,22+,23-,24+,33-,34+,35+,36+,37+,38+,39-/m1/s1
InChIKey
VAOZXVGMCZGLOH-TXEKJYTNSA-N
Compound name
(1S,2S,4S,5S,7R,8S,9R,10R,16R,28E,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-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-12,18,22,25,30-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.25745 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.26473 258.1
[M+Na]+ 757.24667 264.0
[M-H]- 733.25017 258.8
[M+NH4]+ 752.29127 260.2
[M+K]+ 773.22061 262.0
[M+H-H2O]+ 717.25471 247.1
[M+HCOO]- 779.25565 261.5
[M+CH3COO]- 793.27130 264.3
[M+Na-2H]- 755.23212 264.2
[M]+ 734.25690 260.6
[M]- 734.25800 260.6
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.