PubChemLite - Urea, n-[(3ar,4r,7r,7as,8r)-1,3,3a,4,7,7a-hexahydro-5-methyl-8-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-phenyl- (C21H25N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25N3O3/c1-11(2)14-10-15-12(3)9-16(14)18-17(15)19(25)24(20(18)26)23-21(27)22-13-7-5-4-6-8-13/h4-9,11,14-18H,10H2,1-3H3,(H2,22,23,27)/t14-,15+,16+,17-,18+/m1/s1

InChIKey

MGYVKJHIOUUXHP-ICUGJSFKSA-N

Compound name

1-[(1R,2S,6R,7R,10R)-8-methyl-3,5-dioxo-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-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]+	368.19688	184.3
[M+Na]+	390.17882	187.3
[M-H]-	366.18232	185.3
[M+NH4]+	385.22342	201.1
[M+K]+	406.15276	183.6
[M+H-H2O]+	350.18686	177.2
[M+HCOO]-	412.18780	194.6
[M+CH3COO]-	426.20345	191.8
[M+Na-2H]-	388.16427	186.8
[M]+	367.18905	185.6
[M]-	367.19015	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.19688

184.3

[M+Na]+

390.17882

187.3

[M-H]-

366.18232

185.3

[M+NH4]+

385.22342

201.1

[M+K]+

406.15276

183.6

[M+H-H2O]+

350.18686

177.2

[M+HCOO]-

412.18780

194.6

[M+CH3COO]-

426.20345

191.8

[M+Na-2H]-

388.16427

186.8

[M]+

367.18905

185.6

[M]-

367.19015

185.6

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

Urea, n-[(3ar,4r,7r,7as,8r)-1,3,3a,4,7,7a-hexahydro-5-methyl-8-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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