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'-cyclohexyl- (C21H31N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12CC[C@@](C=C1)([C@@H]3[C@H]2C(=O)N(C3=O)NC(=O)NC4CCCCC4)C

InChI

InChI=1S/C21H31N3O3/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/h9,11,13-16H,4-8,10,12H2,1-3H3,(H2,22,23,27)/t15-,16+,20-,21+/m1/s1

InChIKey

MAGZEOSGIMIVQK-XTCWOQMQSA-N

Compound name

1-cyclohexyl-3-[(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]urea

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]+	374.24382	184.4
[M+Na]+	396.22576	185.4
[M-H]-	372.22926	183.6
[M+NH4]+	391.27036	204.2
[M+K]+	412.19970	181.7
[M+H-H2O]+	356.23380	176.9
[M+HCOO]-	418.23474	190.2
[M+CH3COO]-	432.25039	190.6
[M+Na-2H]-	394.21121	187.5
[M]+	373.23599	181.4
[M]-	373.23709	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.24382

184.4

[M+Na]+

396.22576

185.4

[M-H]-

372.22926

183.6

[M+NH4]+

391.27036

204.2

[M+K]+

412.19970

181.7

[M+H-H2O]+

356.23380

176.9

[M+HCOO]-

418.23474

190.2

[M+CH3COO]-

432.25039

190.6

[M+Na-2H]-

394.21121

187.5

[M]+

373.23599

181.4

[M]-

373.23709

181.4

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'-cyclohexyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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