CID 162897629

(2e,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e)-2,6,10,15,19,23-hexamethyl-24-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

Structural Information

Molecular Formula
C36H48O8
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)\C(=O)O)\C)\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C36H48O8/c1-25(13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)35(41)42)15-9-17-27(3)19-11-21-29(5)24-43-36-34(40)33(39)32(38)31(23-37)44-36/h7-22,31-34,36-40H,23-24H2,1-6H3,(H,41,42)/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+/t31-,32-,33+,34-,36-/m1/s1
InChIKey
SPZOTGUASMZIGP-NKVGGDMGSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyl-24-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.3349 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.34218 230.8
[M+Na]+ 631.32412 240.4
[M-H]- 607.32762 235.3
[M+NH4]+ 626.36872 237.5
[M+K]+ 647.29806 238.5
[M+H-H2O]+ 591.33216 232.6
[M+HCOO]- 653.33310 235.7
[M+CH3COO]- 667.34875 254.6
[M+Na-2H]- 629.30957 220.0
[M]+ 608.33435 225.5
[M]- 608.33545 225.5
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.