CID 170455690

[(3s,4r,5s,6r)-6-[[(2s,4e,6e,8r,9s,10e,12s,14e,16e)-17-[[(2r,3s,4s,6r)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-2-[(1r)-1-hydroxyethyl]-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate

Structural Information

Molecular Formula
C43H68O15
SMILES
CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)O[C@@H](C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H]([C@H]([C@@H](C(O2)(C)C)OC(=O)C(C)C)O)O)\C)\C)[C@@H](C)O)\CO[C@H]3[C@H]([C@H](C([C@H](O3)C)O)O)OC)O)\C
InChI
InChI=1S/C43H68O15/c1-12-28-20-24(5)30(45)16-14-13-15-29(21-53-42-37(52-11)33(47)32(46)27(8)54-42)40(51)55-31(26(7)44)18-17-23(4)19-25(6)36(28)56-41-35(49)34(48)38(43(9,10)58-41)57-39(50)22(2)3/h13-15,17,19-20,22,26-28,30-38,41-42,44-49H,12,16,18,21H2,1-11H3/b14-13+,23-17+,24-20+,25-19+,29-15+/t26-,27-,28+,30+,31+,32?,33+,34-,35+,36+,37+,38+,41-,42-/m1/s1
InChIKey
RTJMQEYDAHTKPW-QJCUKIDFSA-N
Compound name
[(3S,4R,5S,6R)-6-[[(2S,4E,6E,8R,9S,10E,12S,14E,16E)-17-[[(2R,3S,4S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-9-ethyl-12-hydroxy-2-[(1R)-1-hydroxyethyl]-5,7,11-trimethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy]-4,5-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.4558 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.463076 289.2
[M+Na]+ 847.445018 294.2
[M-H]- 823.448524 288.3
[M+NH4]+ 842.489623 290.2
[M+K]+ 863.418958 275.3
[M+H-H2O]+ 807.453060 270.6
[M+HCOO]- 869.454001 291.0
[M+CH3COO]- 883.469651 293.8
[M+Na-2H]- 845.430466 314.8
[M]+ 824.45525142 301.5
[M]- 824.45634858 301.5
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.