CID 102060411

(2s,3r,4s,5s,6r)-2-[(5s,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,30e,32s)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C56H86O9
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(C)(C)O)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O
InChI
InChI=1S/C56H86O9/c1-40(23-17-25-42(3)27-19-29-44(5)31-33-46(55(11,12)62)35-37-53(7,8)61)21-15-16-22-41(2)24-18-26-43(4)28-20-30-45(6)32-34-47(56(13,14)63)36-38-54(9,10)65-52-51(60)50(59)49(58)48(39-57)64-52/h15-34,46-52,57-63H,35-39H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47-,48-,49-,50+,51-,52+/m1/s1
InChIKey
POVGDUDBCMCUCT-OITKYQALSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.6272 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.63448 260.2
[M+Na]+ 925.61642 263.9
[M-H]- 901.61992 269.1
[M+NH4]+ 920.66102 270.2
[M+K]+ 941.59036 275.9
[M+H-H2O]+ 885.62446 252.2
[M+HCOO]- 947.62540 255.8
[M+CH3COO]- 961.64105 305.7
[M+Na-2H]- 923.60187 245.4
[M]+ 902.62665 263.3
[M]- 902.62775 263.3
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.