CID 53324771

Refchem:925889

Structural Information

Molecular Formula
C36H50O9
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)COC(=O)C=C(C)C)C(=O)O3)O)C)\C)O[C@@H]1C
InChI
InChI=1S/C36H50O9/c1-21(2)14-31(37)41-19-26-16-30-34(39)43-29-17-28(45-35(18-29)13-12-24(5)25(6)44-35)11-10-23(4)15-22(3)8-7-9-27-20-42-33(32(26)38)36(27,30)40/h7-10,14,16,22,24-25,28-30,32-33,38,40H,11-13,15,17-20H2,1-6H3/b8-7+,23-10+,27-9+/t22-,24-,25+,28+,29-,30-,32+,33+,35-,36+/m0/s1
InChIKey
BVWLKDQSGUWWQR-WJDUFONJSA-N
Compound name
[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

962
References

10
Patents

626.34546 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35274 251.5
[M+Na]+ 649.33468 252.4
[M-H]- 625.33818 254.0
[M+NH4]+ 644.37928 252.9
[M+K]+ 665.30862 254.4
[M+H-H2O]+ 609.34272 249.4
[M+HCOO]- 671.34366 245.4
[M+CH3COO]- 685.35931 260.2
[M+Na-2H]- 647.32013 244.4
[M]+ 626.34491 248.8
[M]- 626.34601 248.8
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.