CID 86279731

Chembl4078134

Structural Information

Molecular Formula
C40H44O14
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\7=C8[C@]([C@@H]9C[C@@H]9[C@]8(C6)O)([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C
InChI
InChI=1S/C40H44O14/c1-16-8-9-51-26(41)6-7-27(42)52-14-18-19-12-24-36(3,20-10-23(20)39(24,49)15-53-33(16)45)25-13-38(48)22-11-21(22)37(4)31(38)29(40(19,25)54-35(18)47)28(30(43)32(37)44)17(2)34(46)50-5/h8,20-25,32,44,48-49H,6-7,9-15H2,1-5H3/b16-8+,28-17-/t20-,21-,22+,23+,24-,25+,32+,36+,37+,38+,39+,40+/m1/s1
InChIKey
ZVKZZRBORSKZLF-SOGHIHTMSA-N
Compound name
methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-18,25,30-trihydroxy-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),13,33(37)-trien-32-ylidene]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

748.27313 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.28041 256.9
[M+Na]+ 771.26235 262.8
[M-H]- 747.26585 257.6
[M+NH4]+ 766.30695 258.9
[M+K]+ 787.23629 257.2
[M+H-H2O]+ 731.27039 243.4
[M+HCOO]- 793.27133 260.3
[M+CH3COO]- 807.28698 263.2
[M+Na-2H]- 769.24780 266.2
[M]+ 748.27258 261.6
[M]- 748.27368 261.6
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

No patent data available for this compound.