Oprea1_096256 (C28H27N3O)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC1(C3=C2C(=NN3C4=CC=CC=C4)C(=O)NC5=CC6=CC=CC=C6C=C5)C)C

InChI

InChI=1S/C28H27N3O/c1-27(2)22-15-16-28(27,3)25-23(22)24(30-31(25)21-11-5-4-6-12-21)26(32)29-20-14-13-18-9-7-8-10-19(18)17-20/h4-14,17,22H,15-16H2,1-3H3,(H,29,32)

InChIKey

GKLCNHNCVRIBJJ-UHFFFAOYSA-N

Compound name

1,10,10-trimethyl-N-naphthalen-2-yl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-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]+	422.222696	202.8
[M+Na]+	444.204638	213.0
[M-H]-	420.208144	213.2
[M+NH4]+	439.249243	222.7
[M+K]+	460.178578	204.9
[M+H-H2O]+	404.212680	193.3
[M+HCOO]-	466.213621	221.4
[M+CH3COO]-	480.229271	213.0
[M+Na-2H]-	442.190086	202.6
[M]+	421.21487142	206.4
[M]-	421.21596858	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.222696

202.8

[M+Na]+

444.204638

213.0

[M-H]-

420.208144

213.2

[M+NH4]+

439.249243

222.7

[M+K]+

460.178578

204.9

[M+H-H2O]+

404.212680

193.3

[M+HCOO]-

466.213621

221.4

[M+CH3COO]-

480.229271

213.0

[M+Na-2H]-

442.190086

202.6

[M]+

421.21487142

206.4

[M]-

421.21596858

206.4

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

Oprea1_096256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe