22u7bfn52p (C27H37NO3)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H](COC2=C(C(=C1NC(=O)CC(C)(C)C)C)[C@@H](C)O)C3=CC=C(C=C3)C(C)C

InChI

InChI=1S/C27H37NO3/c1-15(2)19-9-11-20(12-10-19)21-14-31-26-23(18(5)29)16(3)25(17(4)24(21)26)28-22(30)13-27(6,7)8/h9-12,15,18,21,29H,13-14H2,1-8H3,(H,28,30)/t18-,21-/m1/s1

InChIKey

BYDCZCJSMIDWLD-WIYYLYMNSA-N

Compound name

N-[(3R)-7-[(1R)-1-hydroxyethyl]-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3,3-dimethylbutanamide

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]+	424.284616	209.9
[M+Na]+	446.266558	214.8
[M-H]-	422.270064	216.8
[M+NH4]+	441.311163	221.4
[M+K]+	462.240498	211.8
[M+H-H2O]+	406.274600	203.4
[M+HCOO]-	468.275541	223.5
[M+CH3COO]-	482.291191	235.9
[M+Na-2H]-	444.252006	205.1
[M]+	423.27679142	213.2
[M]-	423.27788858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.284616

209.9

[M+Na]+

446.266558

214.8

[M-H]-

422.270064

216.8

[M+NH4]+

441.311163

221.4

[M+K]+

462.240498

211.8

[M+H-H2O]+

406.274600

203.4

[M+HCOO]-

468.275541

223.5

[M+CH3COO]-

482.291191

235.9

[M+Na-2H]-

444.252006

205.1

[M]+

423.27679142

213.2

[M]-

423.27788858

213.2

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

22u7bfn52p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe