CID 44405214

Idn-5390

Structural Information

Molecular Formula
C41H57NO14
SMILES
CC1=C2C(=O)/C(=C(\[C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C3=CC=CC=C3)[C@@]4(CO[C@@H]4CCO)OC(=O)C)/C)/O
InChI
InChI=1S/C41H57NO14/c1-21(2)18-26(42-37(50)56-38(6,7)8)32(46)36(49)53-27-19-41(51)34(54-35(48)25-14-12-11-13-15-25)30(40(55-24(5)44)20-52-28(40)16-17-43)23(4)31(45)33(47)29(22(27)3)39(41,9)10/h11-15,21,26-28,30,32,34,43,45-46,51H,16-20H2,1-10H3,(H,42,50)/b31-23+/t26-,27-,28+,30+,32+,34-,40-,41+/m0/s1
InChIKey
UKFDBDGJFYRBHE-QWSJSTABSA-N
Compound name
[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1,5-dihydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

33
Patents

787.3779 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.38518 268.6
[M+Na]+ 810.36712 270.5
[M-H]- 786.37062 270.0
[M+NH4]+ 805.41172 269.9
[M+K]+ 826.34106 264.0
[M+H-H2O]+ 770.37516 261.7
[M+HCOO]- 832.37610 270.9
[M+CH3COO]- 846.39175 270.8
[M+Na-2H]- 808.35257 282.1
[M]+ 787.37735 277.4
[M]- 787.37845 277.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe