CID 3041988

(17r,21-alpha)-4-(2-(diethylamino)ethyl)-17,21-dihydroxyajmalanium

Structural Information

Molecular Formula
C26H40N3O2
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)CCN(CC)CC)O
InChI
InChI=1S/C26H40N3O2/c1-5-16-17-14-20-23-26(18-10-8-9-11-19(18)27(23)4)15-21(22(17)24(26)30)29(20,25(16)31)13-12-28(6-2)7-3/h8-11,16-17,20-25,30-31H,5-7,12-15H2,1-4H3/q+1/t16-,17?,20-,21-,22?,23-,24+,25+,26?,29?/m0/s1
InChIKey
ALUBWZIRVJXLFB-UAYQCFKUSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-15-[2-(diethylamino)ethyl]-13-ethyl-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

426.31204 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.31932 196.6
[M+Na]+ 449.30126 198.2
[M-H]- 425.30476 192.7
[M+NH4]+ 444.34586 216.8
[M+K]+ 465.27520 186.2
[M+H-H2O]+ 409.30930 189.2
[M+HCOO]- 471.31024 195.7
[M+CH3COO]- 485.32589 200.8
[M+Na-2H]- 447.28671 199.1
[M]+ 426.31149 197.7
[M]- 426.31259 197.7
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.