PubChemLite - 1-cyclohexyl-3-[pentamethyl(dioxo)[?]yl]urea (C21H31N3O3)

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)NC4CCCCC4)C

InChI

InChI=1S/C21H31N3O3/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/h13-16H,6-10H2,1-5H3,(H2,22,23,27)/t13?,15-,16+,20-,21+

InChIKey

MNLXEUBINDYUIV-YCQMQINISA-N

Compound name

1-cyclohexyl-3-[(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]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	187.8
[M+Na]+	396.22576	194.6
[M-H]-	372.22926	193.6
[M+NH4]+	391.27036	210.5
[M+K]+	412.19970	189.9
[M+H-H2O]+	356.23380	184.2
[M+HCOO]-	418.23474	203.2
[M+CH3COO]-	432.25039	225.7
[M+Na-2H]-	394.21121	184.5
[M]+	373.23599	186.8
[M]-	373.23709	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.24382

187.8

[M+Na]+

396.22576

194.6

[M-H]-

372.22926

193.6

[M+NH4]+

391.27036

210.5

[M+K]+

412.19970

189.9

[M+H-H2O]+

356.23380

184.2

[M+HCOO]-

418.23474

203.2

[M+CH3COO]-

432.25039

225.7

[M+Na-2H]-

394.21121

184.5

[M]+

373.23599

186.8

[M]-

373.23709

186.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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