CID 56661508

Shizukaol b

Structural Information

Molecular Formula
C40H44O13
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([C@@H]\7C8=C(C6)[C@H]9C[C@H]9[C@@]8([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C
InChI
InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1
InChIKey
NCEFZVURTXZBJM-CLPLISGISA-N
Compound name
methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

732.2782 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.28548 254.2
[M+Na]+ 755.26742 260.3
[M-H]- 731.27092 254.8
[M+NH4]+ 750.31202 256.3
[M+K]+ 771.24136 255.6
[M+H-H2O]+ 715.27546 240.7
[M+HCOO]- 777.27640 257.8
[M+CH3COO]- 791.29205 260.8
[M+Na-2H]- 753.25287 263.7
[M]+ 732.27765 259.5
[M]- 732.27875 259.5
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