CID 6476311

Mc-05608

Structural Information

Molecular Formula
C36H52O10
SMILES
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C(/[C@@]4(C[C@@H](C(=CC4C(=O)O3)C)OC)O)\COC(=O)CCC(=O)O)C)\C)O[C@@H]1C
InChI
InChI=1S/C36H52O10/c1-22-8-7-9-27(21-43-33(39)13-12-32(37)38)36(41)20-31(42-6)25(4)17-30(36)34(40)44-29-18-28(11-10-23(2)16-22)46-35(19-29)15-14-24(3)26(5)45-35/h7-10,17,22,24,26,28-31,41H,11-16,18-21H2,1-6H3,(H,37,38)/b8-7+,23-10+,27-9+/t22-,24-,26+,28+,29-,30?,31-,35-,36+/m0/s1
InChIKey
XWBWRFPYSNTEQM-XFFPWTRXSA-N
Compound name
4-[[(1S,5'S,6'R,7S,9S,10E,12E,14R,16E,19R,21R)-9-hydroxy-7-methoxy-5',6,6',14,16-pentamethyl-3-oxospiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-10-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.356 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.36328 255.8
[M+Na]+ 667.34522 256.4
[M-H]- 643.34872 257.3
[M+NH4]+ 662.38982 254.8
[M+K]+ 683.31916 259.3
[M+H-H2O]+ 627.35326 251.7
[M+HCOO]- 689.35420 251.9
[M+CH3COO]- 703.36985 263.4
[M+Na-2H]- 665.33067 249.9
[M]+ 644.35545 254.4
[M]- 644.35655 254.4
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.