CID 11815479

(z,2r)-10-[(1s,2r)-2-decylcyclopropyl]-n-[(2s,3r)-10-[(1s,2r)-2-decylcyclopropyl]-1-[(2r,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydecan-2-yl]-2-hydroxydec-5-enamide

Structural Information

Molecular Formula
C57H105NO9
SMILES
CCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCC[C@H]([C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)OCC=C(C)C)NC(=O)[C@@H](CC/C=C\CCCC[C@H]3C[C@H]3CCCCCCCCCC)O)O
InChI
InChI=1S/C57H105NO9/c1-5-7-9-11-13-15-20-26-32-45-40-47(45)34-28-22-17-18-24-31-37-51(61)56(64)58-49(43-66-57-55(65-39-38-44(3)4)54(63)53(62)52(42-59)67-57)50(60)36-30-25-19-23-29-35-48-41-46(48)33-27-21-16-14-12-10-8-6-2/h18,24,38,45-55,57,59-63H,5-17,19-23,25-37,39-43H2,1-4H3,(H,58,64)/b24-18-/t45-,46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,57-/m1/s1
InChIKey
YYLGLAVLOKSOMN-XRSUHTKSSA-N
Compound name
(Z,2R)-10-[(1S,2R)-2-decylcyclopropyl]-N-[(2S,3R)-10-[(1S,2R)-2-decylcyclopropyl]-1-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydecan-2-yl]-2-hydroxydec-5-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

947.77893 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.78621 320.0
[M+Na]+ 970.76815 322.7
[M-H]- 946.77165 310.2
[M+NH4]+ 965.81275 320.8
[M+K]+ 986.74209 327.8
[M+H-H2O]+ 930.77619 319.2
[M+HCOO]- 992.77713 318.4
[M+CH3COO]- 1006.7928 312.2
[M+Na-2H]- 968.75360 300.9
[M]+ 947.77838 327.3
[M]- 947.77948 327.3
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.