CID 101423914

(2r,3r,4s,5s,6r)-2-[(2e,4e,6e,8e,10e,12e,14e,16e,18e)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C36H52O6
SMILES
CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)C
InChI
InChI=1S/C36H52O6/c1-26(2)14-10-17-29(5)20-11-18-27(3)15-8-9-16-28(4)19-12-21-30(6)22-13-23-31(7)25-41-36-35(40)34(39)33(38)32(24-37)42-36/h8-9,11-16,18-23,32-40H,10,17,24-25H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,27-15+,28-16+,29-20+,30-21+,31-23+/t32-,33-,34+,35-,36-/m1/s1
InChIKey
WOTSVDYWYPZSJS-ZRDUHDQWSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3764 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.38368 231.8
[M+Na]+ 603.36562 242.0
[M-H]- 579.36912 232.7
[M+NH4]+ 598.41022 237.2
[M+K]+ 619.33956 240.4
[M+H-H2O]+ 563.37366 233.9
[M+HCOO]- 625.37460 239.3
[M+CH3COO]- 639.39025 252.8
[M+Na-2H]- 601.35107 220.8
[M]+ 580.37585 227.3
[M]- 580.37695 227.3
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.