CID 162998197

(2s,3r,4s,5s,6r)-2-[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,30e)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-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
C62H96O14
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(C(O)(C)C)CCC(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(C(O)(C)C)CCC(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C)\C)\C
InChI
InChI=1S/C62H96O14/c1-41(23-17-25-43(3)27-19-29-45(5)31-33-47(61(11,12)71)35-37-59(7,8)75-57-55(69)53(67)51(65)49(39-63)73-57)21-15-16-22-42(2)24-18-26-44(4)28-20-30-46(6)32-34-48(62(13,14)72)36-38-60(9,10)76-58-56(70)54(68)52(66)50(40-64)74-58/h15-34,47-58,63-72H,35-40H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47?,48?,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+/m1/s1
InChIKey
AAKNSFWYMCEXOJ-VNLCNEPDSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethyl-35-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-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

1064.68 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.6873 290.6
[M+Na]+ 1087.6692 291.0
[M-H]- 1063.6727 294.1
[M+NH4]+ 1082.7138 292.0
[M+K]+ 1103.6432 279.2
[M+H-H2O]+ 1047.6773 274.9
[M+HCOO]- 1109.6782 292.7
[M+CH3COO]- 1123.6939 333.0
[M+Na-2H]- 1085.6547 322.5
[M]+ 1064.6795 304.4
[M]- 1064.6805 304.4
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.