PubChemLite - [(2r)-1,7,7-trimethylnorbornan-2-yl] 4,10-dimethyl-2-oxo-1h-1,7-phenanthroline-9-carboxylate (C25H28N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)NC2=C1C=CC3=NC=C(C(=C32)C)C(=O)O[C@@H]4CC5CCC4(C5(C)C)C

InChI

InChI=1S/C25H28N2O3/c1-13-10-20(28)27-22-16(13)6-7-18-21(22)14(2)17(12-26-18)23(29)30-19-11-15-8-9-25(19,5)24(15,3)4/h6-7,10,12,15,19H,8-9,11H2,1-5H3,(H,27,28)/t15?,19-,25?/m1/s1

InChIKey

KKSAFUQPFBZRNK-XHEVSZJBSA-N

Compound name

[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4,10-dimethyl-2-oxo-1H-1,7-phenanthroline-9-carboxylate

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]+	405.21728	199.6
[M+Na]+	427.19922	211.0
[M-H]-	403.20272	205.1
[M+NH4]+	422.24382	218.9
[M+K]+	443.17316	203.8
[M+H-H2O]+	387.20726	191.7
[M+HCOO]-	449.20820	213.2
[M+CH3COO]-	463.22385	209.5
[M+Na-2H]-	425.18467	199.3
[M]+	404.20945	204.1
[M]-	404.21055	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.21728

199.6

[M+Na]+

427.19922

211.0

[M-H]-

403.20272

205.1

[M+NH4]+

422.24382

218.9

[M+K]+

443.17316

203.8

[M+H-H2O]+

387.20726

191.7

[M+HCOO]-

449.20820

213.2

[M+CH3COO]-

463.22385

209.5

[M+Na-2H]-

425.18467

199.3

[M]+

404.20945

204.1

[M]-

404.21055

204.1

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

[(2r)-1,7,7-trimethylnorbornan-2-yl] 4,10-dimethyl-2-oxo-1h-1,7-phenanthroline-9-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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