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 245.0
[M+Na]+ 684.33542 246.1
[M-H]- 660.33892 244.3
[M+NH4]+ 679.38002 257.6
[M+K]+ 700.30936 245.2
[M+H-H2O]+ 644.34346 237.6
[M+HCOO]- 706.34440 239.8
[M+CH3COO]- 720.36005 272.6
[M+Na-2H]- 682.32087 243.0
[M]+ 661.34565 253.8
[M]- 661.34675 253.8
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.