CID 78358541

Aljesaconitine a

Structural Information

Molecular Formula
C34H49NO11
SMILES
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC
InChI
InChI=1S/C34H49NO11/c1-8-35-15-31(16-40-2)20(36)13-21(42-4)33-19-14-32(39)28(46-30(38)17-9-11-18(41-3)12-10-17)22(19)34(45-7,27(37)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h9-12,19-29,36-37,39H,8,13-16H2,1-7H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33?,34-/m1/s1
InChIKey
DWVVOMRTTNVOTP-CLHVJBGZSA-N
Compound name
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.33057 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.33785 241.3
[M+Na]+ 670.31979 242.9
[M-H]- 646.32329 240.8
[M+NH4]+ 665.36439 254.6
[M+K]+ 686.29373 242.1
[M+H-H2O]+ 630.32783 234.0
[M+HCOO]- 692.32877 236.5
[M+CH3COO]- 706.34442 270.1
[M+Na-2H]- 668.30524 239.7
[M]+ 647.33002 249.9
[M]- 647.33112 249.9
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