CID 206292

(17r,21-alpha)-17,21-dihydroxy-4-(2-hydroxy-3-morpholinopropyl)ajmalanium

Structural Information

Molecular Formula
C27H40N3O4
SMILES
CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)CC(CN7CCOCC7)O)O
InChI
InChI=1S/C27H40N3O4/c1-3-17-18-12-21-24-27(19-6-4-5-7-20(19)28(24)2)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29-8-10-34-11-9-29/h4-7,16-18,21-26,31-33H,3,8-15H2,1-2H3/q+1/t16?,17-,18?,21-,22-,23?,24-,25+,26+,27?,30?/m0/s1
InChIKey
KFUOOPMVANHOKK-QBDIDOSNSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-13-ethyl-15-(2-hydroxy-3-morpholin-4-ylpropyl)-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.30188 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.30916 199.5
[M+Na]+ 493.29110 198.8
[M-H]- 469.29460 195.0
[M+NH4]+ 488.33570 213.5
[M+K]+ 509.26504 188.0
[M+H-H2O]+ 453.29914 190.4
[M+HCOO]- 515.30008 190.0
[M+CH3COO]- 529.31573 201.3
[M+Na-2H]- 491.27655 199.8
[M]+ 470.30133 196.1
[M]- 470.30243 196.1
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.