CID 78358533

Benzoylmesaconine hydrobromide

Structural Information

Molecular Formula
C31H43NO10
SMILES
CN1C[C@@]2([C@@H](CC(C34[C@@H]2C(C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
InChI
InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18?,19-,20?,21?,22-,23?,24+,25-,26+,28+,29-,30?,31-/m1/s1
InChIKey
PULWZCUZNRVAHT-KQCXRDHBSA-N
Compound name
[(2R,3R,4R,5R,6S,7S,8R,13R,14R,17S)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

0
Patents

589.2887 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.29598 230.1
[M+Na]+ 612.27792 232.8
[M-H]- 588.28142 229.1
[M+NH4]+ 607.32252 245.3
[M+K]+ 628.25186 230.5
[M+H-H2O]+ 572.28596 223.2
[M+HCOO]- 634.28690 225.1
[M+CH3COO]- 648.30255 257.2
[M+Na-2H]- 610.26337 229.1
[M]+ 589.28815 234.9
[M]- 589.28925 234.9
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

No patent data available for this compound.