PubChemLite - 42021-41-0 (C25H29N3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)CCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4

InChI

InChI=1S/C25H29N3O2/c1-30-20-10-8-18(9-11-20)25(29)7-4-12-27-13-14-28-17-24-22(15-19(28)16-27)21-5-2-3-6-23(21)26-24/h2-3,5-6,8-11,19,26H,4,7,12-17H2,1H3

InChIKey

UUXCPPWNWAFSCB-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-4-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-1-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]+	404.23326	199.8
[M+Na]+	426.21520	204.7
[M-H]-	402.21870	202.3
[M+NH4]+	421.25980	209.8
[M+K]+	442.18914	196.8
[M+H-H2O]+	386.22324	188.1
[M+HCOO]-	448.22418	209.5
[M+CH3COO]-	462.23983	206.2
[M+Na-2H]-	424.20065	200.0
[M]+	403.22543	197.5
[M]-	403.22653	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.23326

199.8

[M+Na]+

426.21520

204.7

[M-H]-

402.21870

202.3

[M+NH4]+

421.25980

209.8

[M+K]+

442.18914

196.8

[M+H-H2O]+

386.22324

188.1

[M+HCOO]-

448.22418

209.5

[M+CH3COO]-

462.23983

206.2

[M+Na-2H]-

424.20065

200.0

[M]+

403.22543

197.5

[M]-

403.22653

197.5

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

42021-41-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe