CID 24878684

8-o-methyltianmushanol

Structural Information

Molecular Formula
C40H44O14
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)OC)O)C)OC2=O)C
InChI
InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,34-,35+,36+,37+,38+,39+,40-/m1/s1
InChIKey
NASSYBOEZYWDCR-FWRLJKOGSA-N
Compound name
(1S,2S,4S,5S,7R,8S,9R,10R,16R,28E,33S,34S,36R,37R)-4,9,33-trihydroxy-10-methoxy-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

2
References

0
Patents

748.27313 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.28041 259.7
[M+Na]+ 771.26235 265.7
[M-H]- 747.26585 260.6
[M+NH4]+ 766.30695 261.8
[M+K]+ 787.23629 263.1
[M+H-H2O]+ 731.27039 248.7
[M+HCOO]- 793.27133 263.1
[M+CH3COO]- 807.28698 265.9
[M+Na-2H]- 769.24780 265.9
[M]+ 748.27258 262.3
[M]- 748.27368 262.3
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.