CID 101719745

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-31-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxyoxane-3,4,5-triol

Structural Information

Molecular Formula
C52H80O12
SMILES
C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCCC(O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C)C)/C)/C)/C)\C)\C)/CCCC(O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C
InChI
InChI=1S/C52H80O12/c1-35(21-13-23-37(3)25-15-27-39(5)29-17-31-51(7,8)63-49-47(59)45(57)43(55)41(33-53)61-49)19-11-12-20-36(2)22-14-24-38(4)26-16-28-40(6)30-18-32-52(9,10)64-50-48(60)46(58)44(56)42(34-54)62-50/h11-16,19-28,41-50,53-60H,17-18,29-34H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,35-19+,36-20+,37-23+,38-24+,39-27+,40-28+/t41-,42-,43-,44-,45+,46+,47-,48-,49+,50+/m1/s1
InChIKey
ZJEXZWYLJSEOID-PYCHGLIGSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-31-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

896.565 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.57228 277.4
[M+Na]+ 919.55422 271.8
[M-H]- 895.55772 275.4
[M+NH4]+ 914.59882 274.0
[M+K]+ 935.52816 267.9
[M+H-H2O]+ 879.56226 262.8
[M+HCOO]- 941.56320 275.4
[M+CH3COO]- 955.57885 308.2
[M+Na-2H]- 917.53967 306.0
[M]+ 896.56445 289.1
[M]- 896.56555 289.1
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.