PubChemLite - 22185-52-0 (C21H25NO)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC4=CC=CC=C4)C)C=C(C=C3)O

InChI

InChI=1S/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,13,15,20,23H,10-12,14H2,1-2H3/t15-,20+,21+/m0/s1

InChIKey

RPMPAQXGZYLEST-IWMITWMQSA-N

Compound name

(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-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]+	308.20088	176.3
[M+Na]+	330.18282	183.0
[M-H]-	306.18632	179.8
[M+NH4]+	325.22742	193.7
[M+K]+	346.15676	176.5
[M+H-H2O]+	290.19086	166.9
[M+HCOO]-	352.19180	188.9
[M+CH3COO]-	366.20745	185.6
[M+Na-2H]-	328.16827	181.0
[M]+	307.19305	173.1
[M]-	307.19415	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

308.20088

176.3

[M+Na]+

330.18282

183.0

[M-H]-

306.18632

179.8

[M+NH4]+

325.22742

193.7

[M+K]+

346.15676

176.5

[M+H-H2O]+

290.19086

166.9

[M+HCOO]-

352.19180

188.9

[M+CH3COO]-

366.20745

185.6

[M+Na-2H]-

328.16827

181.0

[M]+

307.19305

173.1

[M]-

307.19415

173.1

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

22185-52-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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