CID 163057220

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

Structural Information

Molecular Formula
C46H70O7
SMILES
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)\CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C)\C)/CCCC(C)(C)O
InChI
InChI=1S/C46H70O7/c1-34(21-13-23-36(3)25-15-27-38(5)29-17-31-45(7,8)51)19-11-12-20-35(2)22-14-24-37(4)26-16-28-39(6)30-18-32-46(9,10)53-44-43(50)42(49)41(48)40(33-47)52-44/h11-16,19-28,40-44,47-51H,17-18,29-33H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,34-19+,35-20+,36-23+,37-24+,38-27+,39-28+/t40-,41-,42+,43-,44+/m1/s1
InChIKey
JRTHOMNAXRJSRF-XYDFVLFWSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-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

734.51215 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.51943 250.2
[M+Na]+ 757.50137 257.2
[M-H]- 733.50487 253.5
[M+NH4]+ 752.54597 257.0
[M+K]+ 773.47531 262.1
[M+H-H2O]+ 717.50941 247.0
[M+HCOO]- 779.51035 254.6
[M+CH3COO]- 793.52600 280.1
[M+Na-2H]- 755.48682 236.4
[M]+ 734.51160 248.6
[M]- 734.51270 248.6
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.