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

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12CC[C@@](C=C1)([C@@H]3[C@H]2C(=O)N(C3=O)NC(=O)NC4=CC=CC=C4)C

InChI

InChI=1S/C21H25N3O3/c1-13(2)21-11-9-20(3,10-12-21)15-16(21)18(26)24(17(15)25)23-19(27)22-14-7-5-4-6-8-14/h4-9,11,13,15-16H,10,12H2,1-3H3,(H2,22,23,27)/t15-,16+,20-,21+/m1/s1

InChIKey

LLHJNWJBWNPEKY-XTCWOQMQSA-N

Compound name

1-[(1S,2S,6R,7S)-1-methyl-3,5-dioxo-7-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	182.6
[M+Na]+	390.17882	186.6
[M-H]-	366.18232	183.4
[M+NH4]+	385.22342	203.0
[M+K]+	406.15276	182.6
[M+H-H2O]+	350.18686	174.8
[M+HCOO]-	412.18780	192.9
[M+CH3COO]-	426.20345	190.5
[M+Na-2H]-	388.16427	188.6
[M]+	367.18905	184.0
[M]-	367.19015	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.19688

182.6

[M+Na]+

390.17882

186.6

[M-H]-

366.18232

183.4

[M+NH4]+

385.22342

203.0

[M+K]+

406.15276

182.6

[M+H-H2O]+

350.18686

174.8

[M+HCOO]-

412.18780

192.9

[M+CH3COO]-

426.20345

190.5

[M+Na-2H]-

388.16427

188.6

[M]+

367.18905

184.0

[M]-

367.19015

184.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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