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 260.7
[M+Na]+ 732.32015 262.3
[M-H]- 708.32365 259.4
[M+NH4]+ 727.36475 261.2
[M+K]+ 748.29409 254.8
[M+H-H2O]+ 692.32819 249.6
[M+HCOO]- 754.32913 262.7
[M+CH3COO]- 768.34478 284.7
[M+Na-2H]- 730.30560 271.0
[M]+ 709.33038 265.7
[M]- 709.33148 265.7
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.