CID 3062345

Strophanthidine scopolamine bromide

Structural Information

Molecular Formula
C42H54NO11
SMILES
C[C@]12CC[C@H]3[C@H](C1(CC[C@H]2C4CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C=[N+]6[C@H]7CC(CC6[C@@H]8[C@H]7O8)OC(=O)/C(=C/O)/C9=CC=CC=C9)COC)O
InChI
InChI=1S/C42H53NO11/c1-39-12-9-30-31(42(39,49)15-11-29(39)25-16-34(45)51-22-25)10-14-41(48)19-26(8-13-40(30,41)23-50-2)52-35(46)20-43-32-17-27(18-33(43)37-36(32)54-37)53-38(47)28(21-44)24-6-4-3-5-7-24/h3-7,20-21,25-27,29-33,36-37,48-49H,8-19,22-23H2,1-2H3/p+1/t25?,26-,27?,29-,30-,31+,32-,33?,36-,37+,39+,40-,41-,42?/m0/s1
InChIKey
ZCAHTXZHJCMTDH-VYUVIJPHSA-O
Compound name
[(1S,2S,4R)-9-[2-[[(3S,5S,8R,9S,10R,13R,17S)-5,14-dihydroxy-10-(methoxymethyl)-13-methyl-17-(5-oxooxolan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethylidene]-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (E)-3-hydroxy-2-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.3697 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.37698 264.4
[M+Na]+ 771.35892 270.1
[M-H]- 747.36242 263.1
[M+NH4]+ 766.40352 267.0
[M+K]+ 787.33286 269.8
[M+H-H2O]+ 731.36696 250.0
[M+HCOO]- 793.36790 268.2
[M+CH3COO]- 807.38355 271.2
[M+Na-2H]- 769.34437 274.1
[M]+ 748.36915 281.7
[M]- 748.37025 281.7
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.