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'-cyclohexyl- (C21H31N3O3)

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)NC4CCCCC4)C(C)C

InChI

InChI=1S/C21H31N3O3/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/h9,11,13-18H,4-8,10H2,1-3H3,(H2,22,23,27)/t14-,15+,16+,17-,18+/m1/s1

InChIKey

HAVDLQAYBZDKNO-ICUGJSFKSA-N

Compound name

1-cyclohexyl-3-[(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]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	185.9
[M+Na]+	396.22576	186.1
[M-H]-	372.22926	185.4
[M+NH4]+	391.27036	202.2
[M+K]+	412.19970	182.6
[M+H-H2O]+	356.23380	179.1
[M+HCOO]-	418.23474	191.8
[M+CH3COO]-	432.25039	230.8
[M+Na-2H]-	394.21121	185.6
[M]+	373.23599	182.9
[M]-	373.23709	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.24382

185.9

[M+Na]+

396.22576

186.1

[M-H]-

372.22926

185.4

[M+NH4]+

391.27036

202.2

[M+K]+

412.19970

182.6

[M+H-H2O]+

356.23380

179.1

[M+HCOO]-

418.23474

191.8

[M+CH3COO]-

432.25039

230.8

[M+Na-2H]-

394.21121

185.6

[M]+

373.23599

182.9

[M]-

373.23709

182.9

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'-cyclohexyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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