1-[pentamethyl(dioxo)[?]yl]-3-phenyl-urea (C21H25N3O3)

Structural Information

Molecular Formula

SMILES

CC1[C@@]2([C@@H]3[C@H]([C@]1(C(=C2C)C)C)C(=O)N(C3=O)NC(=O)NC4=CC=CC=C4)C

InChI

InChI=1S/C21H25N3O3/c1-11-12(2)21(5)13(3)20(11,4)15-16(21)18(26)24(17(15)25)23-19(27)22-14-9-7-6-8-10-14/h6-10,13,15-16H,1-5H3,(H2,22,23,27)/t13?,15-,16+,20-,21+

InChIKey

CTKPSSGKFJAAOD-YCQMQINISA-N

Compound name

1-[(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylurea

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]+	368.196876	184.5
[M+Na]+	390.178818	194.2
[M-H]-	366.182324	191.8
[M+NH4]+	385.223423	207.7
[M+K]+	406.152758	189.3
[M+H-H2O]+	350.186860	180.6
[M+HCOO]-	412.187801	204.4
[M+CH3COO]-	426.203451	224.4
[M+Na-2H]-	388.164266	183.9
[M]+	367.18905142	187.9
[M]-	367.19014858	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.196876

184.5

[M+Na]+

390.178818

194.2

[M-H]-

366.182324

191.8

[M+NH4]+

385.223423

207.7

[M+K]+

406.152758

189.3

[M+H-H2O]+

350.186860

180.6

[M+HCOO]-

412.187801

204.4

[M+CH3COO]-

426.203451

224.4

[M+Na-2H]-

388.164266

183.9

[M]+

367.18905142

187.9

[M]-

367.19014858

187.9

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

1-[pentamethyl(dioxo)[?]yl]-3-phenyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe