CID 101048435

(2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-[(e)-4-[(1r)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23s)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C56H82O7
SMILES
CC1=C(C([C@H](CC1)C/C=C(\C)/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C
InChI
InChI=1S/C56H82O7/c1-39(2)27-32-48(56(12,13)61)34-28-43(6)25-18-24-42(5)23-16-21-40(3)19-14-15-20-41(4)22-17-26-44(7)30-36-49-46(9)31-35-47(55(49,10)11)33-29-45(8)38-62-54-53(60)52(59)51(58)50(37-57)63-54/h14-30,34,36,47-48,50-54,57-61H,31-33,35,37-38H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,34-28+,36-30+,40-19+,41-20+,42-23+,43-25+,44-26+,45-29+/t47-,48-,50+,51+,52-,53+,54+/m0/s1
InChIKey
LGDWPFWIHIKTNI-TUUKLCLDSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.6061 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.61338 271.9
[M+Na]+ 889.59532 281.2
[M-H]- 865.59882 276.8
[M+NH4]+ 884.63992 282.2
[M+K]+ 905.56926 287.2
[M+H-H2O]+ 849.60336 271.8
[M+HCOO]- 911.60430 274.2
[M+CH3COO]- 925.61995 307.8
[M+Na-2H]- 887.58077 257.8
[M]+ 866.60555 269.3
[M]- 866.60665 269.3
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.