CID 75124295

Pentaacetylaconine

Structural Information

Molecular Formula
C35H51NO14
SMILES
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2C(C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@](C6OC(=O)C)([C@H](C5OC(=O)C)OC)OC(=O)C)OC(=O)C)OC)OC)OC(=O)C)COC
InChI
InChI=1S/C35H51NO14/c1-11-36-14-32(15-42-7)22(46-16(2)37)12-23(43-8)34-21-13-33(49-19(5)40)29(47-17(3)38)24(21)35(50-20(6)41,31(30(33)45-10)48-18(4)39)25(28(34)36)26(44-9)27(32)34/h21-31H,11-15H2,1-10H3/t21-,22-,23+,24-,25?,26?,27-,28-,29?,30+,31?,32+,33-,34?,35-/m1/s1
InChIKey
MCVSISBFKCPEKX-NIIBCARPSA-N
Compound name
[(2R,3R,5R,6S,8R,10R,13R,14R,16S,17S)-4,5,7,8-tetraacetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.33093 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.33821 251.2
[M+Na]+ 732.32015 251.4
[M+NH4]+ 727.36475 251.0
[M+K]+ 748.29409 254.3
[M-H]- 708.32365 245.4
[M+Na-2H]- 730.30560 260.3
[M]+ 709.33038 249.3
[M]- 709.33148 249.3
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

No patent data available for this compound.