CID 54835

82144-74-9

Structural Information

Molecular Formula
C38H51NO12
SMILES
CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC(=O)C)OC)OC(=O)C)C(CC2OC(=O)C)OC)OC)COC
InChI
InChI=1S/C38H51NO12/c1-9-39-18-35(19-44-5)25(48-20(2)40)15-26(45-6)38-24-16-36(50-21(3)41)27(46-7)17-37(51-22(4)42,29(32(38)39)30(47-8)31(35)38)28(24)33(36)49-34(43)23-13-11-10-12-14-23/h10-14,24-33H,9,15-19H2,1-8H3/t24-,25?,26?,27+,28-,29?,30?,31-,32-,33?,35?,36+,37-,38?/m1/s1
InChIKey
BAKRCOYPPGTZGG-UIURPDEHSA-N
Compound name
[(2R,3R,5S,6S,8R,10R,17S)-5,8,14-triacetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.3411 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.34838 250.7
[M+Na]+ 736.33032 249.4
[M-H]- 712.33382 252.2
[M+NH4]+ 731.37492 262.0
[M+K]+ 752.30426 251.1
[M+H-H2O]+ 696.33836 243.2
[M+HCOO]- 758.33930 246.7
[M+CH3COO]- 772.35495 283.8
[M+Na-2H]- 734.31577 247.5
[M]+ 713.34055 261.4
[M]- 713.34165 261.4
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.