CID 129908197

Methyl (2z)-2-(hydroperoxy-trihydroxy-trimethyl-pentaoxo-[?]ylidene)propanoate

Structural Information

Molecular Formula
C41H46O16
SMILES
C/C/1=C\COC(=O)[C@H](CC(=O)COCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3([C@H]7/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@@]8([C@]7(C(=C6)[C@@H]9[C@H]8C9)OO)C)O)OC2=O)C)O
InChI
InChI=1S/C41H46O16/c1-16-6-7-54-36(49)26(43)8-18(42)13-53-14-20-22-11-27-37(3,24-10-25(24)39(27,50)15-55-33(16)46)28-12-23-19-9-21(19)38(4)32(45)30(44)29(17(2)34(47)52-5)31(41(23,38)57-51)40(22,28)56-35(20)48/h6,12,19,21,24-28,31-32,43,45,50-51H,7-11,13-15H2,1-5H3/b16-6+,29-17+/t19-,21+,24+,25-,26-,27+,28-,31+,32-,37-,38+,39-,40-,41+/m0/s1
InChIKey
LXRCPTBSAQFIIZ-JORGEZOMSA-N
Compound name
methyl (2Z)-2-[(1S,10S,14E,19S,20S,22R,23S,24S,27S,29R,30R,31R,34R,37R,38S)-38-hydroperoxy-10,19,31-trihydroxy-15,23,30-trimethyl-3,8,11,16,32-pentaoxo-2,6,12,17-tetraoxanonacyclo[17.15.3.126,30.01,24.04,35.020,22.023,37.027,29.034,38]octatriaconta-4(35),14,25-trien-33-ylidene]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.27856 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.28584 261.1
[M+Na]+ 817.26778 266.8
[M-H]- 793.27128 261.6
[M+NH4]+ 812.31238 262.9
[M+K]+ 833.24172 261.2
[M+H-H2O]+ 777.27582 247.6
[M+HCOO]- 839.27676 264.2
[M+CH3COO]- 853.29241 267.1
[M+Na-2H]- 815.25323 270.4
[M]+ 794.27801 265.2
[M]- 794.27911 265.2
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.