PubChemLite - 2,5-bis(2-adamantyl)-n-[(e)-2-methylpropylideneamino]-1h-imidazole-4-carboxamide (C28H40N4O)

Structural Information

Molecular Formula

SMILES

CC(C)/C=N/NC(=O)C1=C(NC(=N1)C2C3CC4CC(C3)CC2C4)C5C6CC7CC(C6)CC5C7

InChI

InChI=1S/C28H40N4O/c1-14(2)13-29-32-28(33)26-25(23-19-5-15-3-16(7-19)8-20(23)6-15)30-27(31-26)24-21-9-17-4-18(11-21)12-22(24)10-17/h13-24H,3-12H2,1-2H3,(H,30,31)(H,32,33)/b29-13+

InChIKey

NZQVPPQRTAVXIB-VFLNYLIXSA-N

Compound name

2,5-bis(2-adamantyl)-N-[(E)-2-methylpropylideneamino]-1H-imidazole-4-carboxamide

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]+	449.32750	181.0
[M+Na]+	471.30944	170.0
[M-H]-	447.31294	169.7
[M+NH4]+	466.35404	194.0
[M+K]+	487.28338	165.1
[M+H-H2O]+	431.31748	168.1
[M+HCOO]-	493.31842	168.1
[M+CH3COO]-	507.33407	178.8
[M+Na-2H]-	469.29489	182.6
[M]+	448.31967	175.7
[M]-	448.32077	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.32750

181.0

[M+Na]+

471.30944

170.0

[M-H]-

447.31294

169.7

[M+NH4]+

466.35404

194.0

[M+K]+

487.28338

165.1

[M+H-H2O]+

431.31748

168.1

[M+HCOO]-

493.31842

168.1

[M+CH3COO]-

507.33407

178.8

[M+Na-2H]-

469.29489

182.6

[M]+

448.31967

175.7

[M]-

448.32077

175.7

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

2,5-bis(2-adamantyl)-n-[(e)-2-methylpropylideneamino]-1h-imidazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe