CID 23724690

(2s,2's)-oscillol 2,2'-di(alpha-l-fucoside)

Structural Information

Molecular Formula
C52H76O12
SMILES
C[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)O[C@H](C(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/[C@H](O[C@@H]2O[C@H]([C@H]([C@H]([C@@H]2O)O)O)C)C(O)(C)C)\C)\C)\C)/C)/C)/C
InChI
InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m0/s1
InChIKey
ZYYNEJWFGGVJQZ-ASFDWNNCSA-N
Compound name
(2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyl-30-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.5337 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.54098 273.4
[M+Na]+ 915.52292 273.4
[M-H]- 891.52642 275.5
[M+NH4]+ 910.56752 271.6
[M+K]+ 931.49686 263.1
[M+H-H2O]+ 875.53096 258.3
[M+HCOO]- 937.53190 266.5
[M+CH3COO]- 951.54755 307.9
[M+Na-2H]- 913.50837 303.6
[M]+ 892.53315 289.2
[M]- 892.53425 289.2
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.