PubChemLite - Y 27152 (C21H22N2O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N([C@@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3/t19-,20-/m0/s1

InChIKey

RHFUXPCCELGMFC-PMACEKPBSA-N

Compound name

N-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide

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]+	367.16524	190.6
[M+Na]+	389.14718	199.8
[M-H]-	365.15068	196.8
[M+NH4]+	384.19178	202.7
[M+K]+	405.12112	194.9
[M+H-H2O]+	349.15522	176.1
[M+HCOO]-	411.15616	205.1
[M+CH3COO]-	425.17181	228.8
[M+Na-2H]-	387.13263	192.6
[M]+	366.15741	187.8
[M]-	366.15851	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.16524

190.6

[M+Na]+

389.14718

199.8

[M-H]-

365.15068

196.8

[M+NH4]+

384.19178

202.7

[M+K]+

405.12112

194.9

[M+H-H2O]+

349.15522

176.1

[M+HCOO]-

411.15616

205.1

[M+CH3COO]-

425.17181

228.8

[M+Na-2H]-

387.13263

192.6

[M]+

366.15741

187.8

[M]-

366.15851

187.8

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

Y 27152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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