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

0
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]+ 590.295976 230.1
[M+Na]+ 612.277918 232.8
[M-H]- 588.281424 229.1
[M+NH4]+ 607.322523 245.3
[M+K]+ 628.251858 230.5
[M+H-H2O]+ 572.285960 223.2
[M+HCOO]- 634.286901 225.1
[M+CH3COO]- 648.302551 257.2
[M+Na-2H]- 610.263366 229.1
[M]+ 589.28815142 234.9
[M]- 589.28924858 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.