PubChemLite - Brn 0052087 (C26H34N2O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)CCN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O

InChI

InChI=1S/C26H34N2O/c1-27(2)21-9-6-19(7-10-21)12-15-28-16-14-26-13-4-3-5-23(26)25(28)17-20-8-11-22(29)18-24(20)26/h6-11,18,23,25,29H,3-5,12-17H2,1-2H3/t23-,25+,26+/m0/s1

InChIKey

YAIARBNHRVQQRT-SKBVVQJISA-N

Compound name

(1R,9R,10R)-17-[2-[4-(dimethylamino)phenyl]ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

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]+	391.27440	198.0
[M+Na]+	413.25634	200.1
[M-H]-	389.25984	203.3
[M+NH4]+	408.30094	211.3
[M+K]+	429.23028	193.9
[M+H-H2O]+	373.26438	185.7
[M+HCOO]-	435.26532	207.7
[M+CH3COO]-	449.28097	204.3
[M+Na-2H]-	411.24179	199.2
[M]+	390.26657	191.5
[M]-	390.26767	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.27440

198.0

[M+Na]+

413.25634

200.1

[M-H]-

389.25984

203.3

[M+NH4]+

408.30094

211.3

[M+K]+

429.23028

193.9

[M+H-H2O]+

373.26438

185.7

[M+HCOO]-

435.26532

207.7

[M+CH3COO]-

449.28097

204.3

[M+Na-2H]-

411.24179

199.2

[M]+

390.26657

191.5

[M]-

390.26767

191.5

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

Brn 0052087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe