PubChemLite - 2047-63-4 (C20H22N2O3)

Structural Information

Molecular Formula

SMILES

C1CN2CC=C[C@@]34[C@H]2[C@]5([C@@H]1C6=CC7=C(C=C6N5C(C3)O)OCO7)CC4

InChI

InChI=1S/C20H22N2O3/c23-17-10-19-3-1-6-21-7-2-13-12-8-15-16(25-11-24-15)9-14(12)22(17)20(13,5-4-19)18(19)21/h1,3,8-9,13,17-18,23H,2,4-7,10-11H2/t13-,17?,18-,19-,20+/m0/s1

InChIKey

YHPBTHVWQBZTAG-BOZNIACGSA-N

Compound name

(1S,14S,18S,19R)-8,10-dioxa-4,17-diazaheptacyclo[15.4.3.01,18.04,19.05,13.07,11.014,19]tetracosa-5,7(11),12,22-tetraen-3-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]+	339.17034	169.8
[M+Na]+	361.15228	176.9
[M-H]-	337.15578	175.2
[M+NH4]+	356.19688	191.3
[M+K]+	377.12622	172.4
[M+H-H2O]+	321.16032	161.4
[M+HCOO]-	383.16126	175.8
[M+CH3COO]-	397.17691	179.2
[M+Na-2H]-	359.13773	170.0
[M]+	338.16251	167.9
[M]-	338.16361	167.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.17034

169.8

[M+Na]+

361.15228

176.9

[M-H]-

337.15578

175.2

[M+NH4]+

356.19688

191.3

[M+K]+

377.12622

172.4

[M+H-H2O]+

321.16032

161.4

[M+HCOO]-

383.16126

175.8

[M+CH3COO]-

397.17691

179.2

[M+Na-2H]-

359.13773

170.0

[M]+

338.16251

167.9

[M]-

338.16361

167.9

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

2047-63-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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