CID 118984402

Detajmium

Structural Information

Molecular Formula
C27H42N3O3
SMILES
CC[C@@H]1[C@H]([N@+]2([C@H]3CC1[C@@H]4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)CC(CN(CC)CC)O)O
InChI
InChI=1S/C27H42N3O3/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3/q+1/t16?,17-,18?,21-,22-,23+,24-,25+,26+,27+,30-/m0/s1
InChIKey
IXLGLCQSNUMEGQ-CDRHRIJLSA-N
Compound name
(1R,9R,10S,13S,14R,15R,16S,17R,18R)-15-[3-(diethylamino)-2-hydroxypropyl]-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
5
Annotation Hits

9
References

213
Patents

456.32263 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.32991 203.7
[M+Na]+ 479.31185 203.8
[M-H]- 455.31535 198.3
[M+NH4]+ 474.35645 221.9
[M+K]+ 495.28579 192.6
[M+H-H2O]+ 439.31989 197.3
[M+HCOO]- 501.32083 200.0
[M+CH3COO]- 515.33648 238.0
[M+Na-2H]- 477.29730 205.2
[M]+ 456.32208 204.4
[M]- 456.32318 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.