PubChemLite - Detajmium (C27H42N3O3)

Structural Information

Molecular Formula

SMILES

CCC1C2CC3C4C5(CC(C2C5O)[N+]3(C1O)CC(CN(CC)CC)O)C6=CC=CC=C6N4C

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

InChIKey

IXLGLCQSNUMEGQ-UHFFFAOYSA-N

Compound name

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Detajmium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe