CID 78358542

Aljesaconitine b

Structural Information

Molecular Formula
C35H51NO11
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)OCC)OC)OC)O)COC
InChI
InChI=1S/C35H51NO11/c1-8-36-16-32(17-41-3)21(37)14-22(43-5)34-20-15-33(40)29(47-31(39)18-10-12-19(42-4)13-11-18)23(20)35(46-9-2,28(38)30(33)45-7)24(27(34)36)25(44-6)26(32)34/h10-13,20-30,37-38,40H,8-9,14-17H2,1-7H3/t20-,21-,22+,23-,24?,25+,26-,27?,28+,29-,30+,32+,33-,34?,35-/m1/s1
InChIKey
MEDAVJUDBOUFMR-LEZSZYMRSA-N
Compound name
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-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

661.3462 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.35348 248.0
[M+Na]+ 684.33542 250.9
[M+NH4]+ 679.38002 256.4
[M+K]+ 700.30936 244.4
[M-H]- 660.33892 245.4
[M+Na-2H]- 682.32087 243.3
[M]+ 661.34565 247.7
[M]- 661.34675 247.7
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.