PubChemLite - Carmoterol (C21H24N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O

InChI

InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1

InChIKey

IHOXNOQMRZISPV-YJYMSZOUSA-N

Compound name

8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one

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]+	369.18088	187.3
[M+Na]+	391.16282	192.6
[M-H]-	367.16632	189.4
[M+NH4]+	386.20742	196.6
[M+K]+	407.13676	187.2
[M+H-H2O]+	351.17086	178.3
[M+HCOO]-	413.17180	202.9
[M+CH3COO]-	427.18745	215.7
[M+Na-2H]-	389.14827	189.0
[M]+	368.17305	187.1
[M]-	368.17415	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.18088

187.3

[M+Na]+

391.16282

192.6

[M-H]-

367.16632

189.4

[M+NH4]+

386.20742

196.6

[M+K]+

407.13676

187.2

[M+H-H2O]+

351.17086

178.3

[M+HCOO]-

413.17180

202.9

[M+CH3COO]-

427.18745

215.7

[M+Na-2H]-

389.14827

189.0

[M]+

368.17305

187.1

[M]-

368.17415

187.1

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

Carmoterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe