CID 131841533

C.p.450 monoglucoside

Structural Information

Molecular Formula
C56H82O7
SMILES
CC1=C(C(C(CC1)C/C=C(\C)/CO)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCC(C2(C)C)C/C=C(\C)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)/C)/C
InChI
InChI=1S/C56H82O7/c1-38(19-15-21-40(3)25-33-48-44(7)27-31-46(55(48,9)10)29-23-42(5)35-57)17-13-14-18-39(2)20-16-22-41(4)26-34-49-45(8)28-32-47(56(49,11)12)30-24-43(6)37-62-54-53(61)52(60)51(59)50(36-58)63-54/h13-26,33-34,46-47,50-54,57-61H,27-32,35-37H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,38-17+,39-18+,40-21+,41-22+,42-23+,43-24+/t46?,47?,50-,51-,52+,53-,54-/m1/s1
InChIKey
UCVXTUCEDYVMOY-SYYFHKHZSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

866.6061 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.613376 277.1
[M+Na]+ 889.595318 286.0
[M-H]- 865.598824 278.4
[M+NH4]+ 884.639923 283.4
[M+K]+ 905.569258 288.8
[M+H-H2O]+ 849.603360 278.4
[M+HCOO]- 911.604301 287.1
[M+CH3COO]- 925.619951 310.1
[M+Na-2H]- 887.580766 261.4
[M]+ 866.60555142 272.0
[M]- 866.60664858 272.0
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.