CID 129908022

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

Structural Information

Molecular Formula
C40H44O15
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]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
InChI
InChI=1S/C40H44O15/c1-16-8-9-51-27(41)6-7-28(42)52-14-19-21-12-25-36(3,23-11-24(23)38(25,48)15-53-33(16)45)26-13-22-18-10-20(18)37(4)32(44)30(43)29(17(2)34(46)50-5)31(40(22,37)55-49)39(21,26)54-35(19)47/h8,13,18,20,23-26,31-32,44,48-49H,6-7,9-12,14-15H2,1-5H3/b16-8+,29-17+/t18-,20+,23+,24-,25+,26-,31+,32-,36-,37+,38-,39-,40+/m0/s1
InChIKey
PNAASIAUSXSMKB-WPDRHULYSA-N
Compound name
methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29R,30R,33R,36R,37S)-37-hydroperoxy-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),13,24-trien-32-ylidene]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.268 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.27528 257.9
[M+Na]+ 787.25722 263.6
[M-H]- 763.26072 258.5
[M+NH4]+ 782.30182 259.8
[M+K]+ 803.23116 258.0
[M+H-H2O]+ 747.26526 244.5
[M+HCOO]- 809.26620 261.2
[M+CH3COO]- 823.28185 264.1
[M+Na-2H]- 785.24267 267.0
[M]+ 764.26745 262.1
[M]- 764.26855 262.1
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.