CID 10843593

(z,2r)-10-[(1s,2r)-2-decylcyclopropyl]-n-[(z,2s,3r)-12-[(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-hydroxydodec-7-en-2-yl]-2-hydroxydec-5-enamide

Structural Information

Molecular Formula
C59H107NO9
SMILES
CCCCCCCCCC[C@@H]1C[C@@H]1CCCC/C=C\CCC[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/C59H107NO9/c1-5-7-9-11-13-16-22-28-34-47-42-49(47)36-30-24-18-15-19-26-32-38-52(62)51(45-68-59-57(67-41-40-46(3)4)56(65)55(64)54(44-61)69-59)60-58(66)53(63)39-33-27-21-20-25-31-37-50-43-48(50)35-29-23-17-14-12-10-8-6-2/h15,19,21,27,40,47-57,59,61-65H,5-14,16-18,20,22-26,28-39,41-45H2,1-4H3,(H,60,66)/b19-15-,27-21-/t47-,48-,49+,50+,51+,52-,53-,54-,55+,56+,57-,59-/m1/s1
InChIKey
VXRKQDJTQHPQIU-LRLWHHAYSA-N
Compound name
(Z,2R)-10-[(1S,2R)-2-decylcyclopropyl]-N-[(Z,2S,3R)-12-[(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-hydroxydodec-7-en-2-yl]-2-hydroxydec-5-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

973.79456 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.80184 323.0
[M+Na]+ 996.78378 325.9
[M-H]- 972.78728 313.2
[M+NH4]+ 991.82838 324.0
[M+K]+ 1012.7577 331.3
[M+H-H2O]+ 956.79182 322.1
[M+HCOO]- 1018.7928 321.5
[M+CH3COO]- 1032.8084 315.5
[M+Na-2H]- 994.76923 303.7
[M]+ 973.79401 330.4
[M]- 973.79511 330.4
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.