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

literature stripe

Patent stripe

patents stripe