CID 23638378

Strophanthidin 3beta-o-acetyl-2'-n(b)ajmaline chloride

Structural Information

Molecular Formula
C45H59N2O9
SMILES
CC[C@@H]1[C@H]([N@+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)C4O)CC(=O)O[C@H]7CC[C@@]8([C@H]9CC[C@@]1([C@H](CC[C@@]1([C@@H]9CC[C@@]8(C7)O)O)C1=CC(=O)OC1)C)C=O)O
InChI
InChI=1S/C45H59N2O9/c1-4-26-27-18-33-38-44(31-7-5-6-8-32(31)46(38)3)20-34(37(27)39(44)51)47(33,40(26)52)21-36(50)56-25-9-14-42(23-48)29-10-13-41(2)28(24-17-35(49)55-22-24)12-16-45(41,54)30(29)11-15-43(42,53)19-25/h5-8,17,23,25-30,33-34,37-40,51-54H,4,9-16,18-22H2,1-3H3/q+1/t25-,26-,27?,28+,29-,30+,33-,34-,37?,38-,39?,40+,41+,42-,43-,44?,45-,47-/m0/s1
InChIKey
NZHZHIOPSSXRFD-OMUHHLBVSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(9R,10S,13S,14R,15R,16S)-13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.42206 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.42934 323.3
[M+Na]+ 794.41128 327.6
[M-H]- 770.41478 319.5
[M+NH4]+ 789.45588 324.7
[M+K]+ 810.38522 329.7
[M+H-H2O]+ 754.41932 314.7
[M+HCOO]- 816.42026 324.7
[M+CH3COO]- 830.43591 326.3
[M+Na-2H]- 792.39673 319.8
[M]+ 771.42151 337.5
[M]- 771.42261 337.5
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.