CID 162939575

(2s,3r,4s,5s,6r)-2-[[(3r,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,30r)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxymethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C54H80O16
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](OCO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(O)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](OCO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(O)(C)C)\C)\C
InChI
InChI=1S/C54H80O16/c1-35(19-13-21-37(3)23-15-25-39(5)27-29-43(53(7,8)63)65-33-67-51-49(61)47(59)45(57)41(31-55)69-51)17-11-12-18-36(2)20-14-22-38(4)24-16-26-40(6)28-30-44(54(9,10)64)66-34-68-52-50(62)48(60)46(58)42(32-56)70-52/h11-30,41-52,55-64H,31-34H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,35-17+,36-18+,37-21+,38-22+,39-25+,40-26+/t41-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-/m1/s1
InChIKey
FYRKXPCNKQDFFH-LLJNUQNOSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethoxy]dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxymethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.5446 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.55188 283.7
[M+Na]+ 1007.5338 281.8
[M-H]- 983.53732 285.5
[M+NH4]+ 1002.5784 284.0
[M+K]+ 1023.5078 272.9
[M+H-H2O]+ 967.54186 268.7
[M+HCOO]- 1029.5428 284.9
[M+CH3COO]- 1043.5585 319.1
[M+Na-2H]- 1005.5193 313.4
[M]+ 984.54405 294.3
[M]- 984.54515 294.3
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.