108446-04-4 (C24H25N3O3)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC3=C(C=C2C4=CC(=NC5=C(C=C(C=C5C)C)C)N(C(=O)N14)C)OCO3

InChI

InChI=1S/C24H25N3O3/c1-13-6-14(2)23(15(3)7-13)25-22-11-19-18-10-21-20(29-12-30-21)9-17(18)8-16(4)27(19)24(28)26(22)5/h6-7,9-11,16H,8,12H2,1-5H3

InChIKey

OTRFKJUOBOYJFX-UHFFFAOYSA-N

Compound name

5,8-dimethyl-4-(2,4,6-trimethylphenyl)imino-13,15-dioxa-5,7-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,10,12(16)-tetraen-6-one

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]+	404.196876	203.6
[M+Na]+	426.178818	215.7
[M-H]-	402.182324	214.1
[M+NH4]+	421.223423	215.2
[M+K]+	442.152758	211.3
[M+H-H2O]+	386.186860	193.4
[M+HCOO]-	448.187801	219.7
[M+CH3COO]-	462.203451	214.2
[M+Na-2H]-	424.164266	204.6
[M]+	403.18905142	209.4
[M]-	403.19014858	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.196876

203.6

[M+Na]+

426.178818

215.7

[M-H]-

402.182324

214.1

[M+NH4]+

421.223423

215.2

[M+K]+

442.152758

211.3

[M+H-H2O]+

386.186860

193.4

[M+HCOO]-

448.187801

219.7

[M+CH3COO]-

462.203451

214.2

[M+Na-2H]-

424.164266

204.6

[M]+

403.18905142

209.4

[M]-

403.19014858

209.4

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

108446-04-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe