CID 163017209

(1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23s)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2r,3s,4s,5s)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Structural Information

Molecular Formula
C47H68O7
SMILES
CC1=C(C(C[C@@H](C1)O)(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/[C@@H](C(C)(C)O)O[C@H]2[C@H]([C@@H]([C@H](O2)OC)OC)OC)/C)/C
InChI
InChI=1S/C47H68O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-40-38(6)31-39(48)32-46(40,7)8)21-16-23-35(3)24-18-26-37(5)28-30-41(47(9,10)49)53-45-43(51-12)42(50-11)44(52-13)54-45/h14-30,39,41-45,48-49H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41+,42+,43+,44+,45-/m1/s1
InChIKey
RHSITNWTDJESCJ-DUPVUHCNSA-N
Compound name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.4965 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.50378 261.7
[M+Na]+ 767.48572 275.2
[M-H]- 743.48922 266.2
[M+NH4]+ 762.53032 275.7
[M+K]+ 783.45966 276.0
[M+H-H2O]+ 727.49376 264.9
[M+HCOO]- 789.49470 273.8
[M+CH3COO]- 803.51035 286.9
[M+Na-2H]- 765.47117 249.4
[M]+ 744.49595 262.4
[M]- 744.49705 262.4
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.