CID 162907246

(2s,3r,4r,5r,6s)-2-methyl-6-[(1r)-3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-[(4r)-2,6,6-trimethyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

Structural Information

Molecular Formula
C52H76O10
SMILES
C[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@H]2CC(C(=C(C2)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C[C@H](CC3(C)C)O[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)C)\C)\C)/C)/C)(C)C
InChI
InChI=1S/C52H76O10/c1-31(19-15-21-33(3)23-25-41-35(5)27-39(29-51(41,9)10)61-49-47(57)45(55)43(53)37(7)59-49)17-13-14-18-32(2)20-16-22-34(4)24-26-42-36(6)28-40(30-52(42,11)12)62-50-48(58)46(56)44(54)38(8)60-50/h13-26,37-40,43-50,53-58H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,39+,40+,43-,44-,45+,46+,47+,48+,49+,50+/m0/s1
InChIKey
BIAXCAJWQUJNIG-ZCNGDYDSSA-N
Compound name
(2S,3R,4R,5R,6S)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.5438 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.55108 274.8
[M+Na]+ 883.53302 278.8
[M-H]- 859.53652 274.8
[M+NH4]+ 878.57762 276.7
[M+K]+ 899.50696 265.5
[M+H-H2O]+ 843.54106 261.8
[M+HCOO]- 905.54200 277.9
[M+CH3COO]- 919.55765 311.0
[M+Na-2H]- 881.51847 305.8
[M]+ 860.54325 290.0
[M]- 860.54435 290.0
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.