CID 162941558

(2s,3s,4s,5s,6r)-2-[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C36H52O7
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\CC(C)(C)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C)/CO
InChI
InChI=1S/C36H52O7/c1-26(14-8-9-15-27(2)20-12-21-30(5)24-37)16-10-17-28(3)18-11-19-29(4)22-13-23-36(6,7)43-35-34(41)33(40)32(39)31(25-38)42-35/h8-22,31-35,37-41H,23-25H2,1-7H3/b9-8+,16-10+,18-11+,20-12+,22-13+,26-14+,27-15+,28-17+,29-19+,30-21+/t31-,32-,33+,34+,35+/m1/s1
InChIKey
YTGUIAOQSPZCKW-QFQZUQSPSA-N
Compound name
(2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.3713 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.37858 227.6
[M+Na]+ 619.36052 235.4
[M-H]- 595.36402 229.7
[M+NH4]+ 614.40512 231.2
[M+K]+ 635.33446 234.7
[M+H-H2O]+ 579.36856 226.3
[M+HCOO]- 641.36950 236.5
[M+CH3COO]- 655.38515 252.5
[M+Na-2H]- 617.34597 215.6
[M]+ 596.37075 223.6
[M]- 596.37185 223.6
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.