CID 20055484

Schembl1449116

Structural Information

Molecular Formula
C41H67NO16
SMILES
CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2N(C)C)O)OC3C(CC(C(/C=C/C4C(O4)CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C
InChI
InChI=1S/C41H67NO16/c1-11-30(45)55-29-19-32(47)51-22(4)18-28-27(54-28)14-13-26(44)21(3)17-25(15-16-43)37(38(29)50-10)58-40-35(48)34(42(8)9)36(23(5)53-40)57-33-20-41(7,49)39(24(6)52-33)56-31(46)12-2/h13-14,16,21-29,33-40,44,48-49H,11-12,15,17-20H2,1-10H3/b14-13+/t21?,22?,23-,24-,25?,26?,27?,28?,29?,33-,34-,35-,36-,37?,38?,39-,40+,41+/m0/s1
InChIKey
FFXJTOKFQATYBI-YYIKQOPCSA-N
Compound name
[(14E)-9-[(2R,3S,4S,5R,6S)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

324
Patents

829.446 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.45328 280.1
[M+Na]+ 852.43522 283.3
[M-H]- 828.43872 277.7
[M+NH4]+ 847.47982 280.3
[M+K]+ 868.40916 267.8
[M+H-H2O]+ 812.44326 263.6
[M+HCOO]- 874.44420 281.4
[M+CH3COO]- 888.45985 284.3
[M+Na-2H]- 850.42067 306.9
[M]+ 829.44545 287.3
[M]- 829.44655 287.3
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

patents stripe