Sv2nzo0lau (C30H30N2O4)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)CN2C3=C(C=C(C=C3)OCC#C)C(=NC2=O)C4=CC=C(C=C4)C(C)C)OC

InChI

InChI=1S/C30H30N2O4/c1-6-16-36-24-13-14-26-25(18-24)29(23-11-9-22(10-12-23)20(3)4)31-30(33)32(26)19-21-8-15-27(34-5)28(17-21)35-7-2/h1,8-15,17-18,20H,7,16,19H2,2-5H3

InChIKey

IIBRYYCFSIBSFT-UHFFFAOYSA-N

Compound name

1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-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]+	483.22783	222.1
[M+Na]+	505.20977	231.9
[M-H]-	481.21327	225.7
[M+NH4]+	500.25437	226.1
[M+K]+	521.18371	222.3
[M+H-H2O]+	465.21781	203.3
[M+HCOO]-	527.21875	232.6
[M+CH3COO]-	541.23440	244.7
[M+Na-2H]-	503.19522	219.1
[M]+	482.22000	222.2
[M]-	482.22110	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.22783

222.1

[M+Na]+

505.20977

231.9

[M-H]-

481.21327

225.7

[M+NH4]+

500.25437

226.1

[M+K]+

521.18371

222.3

[M+H-H2O]+

465.21781

203.3

[M+HCOO]-

527.21875

232.6

[M+CH3COO]-

541.23440

244.7

[M+Na-2H]-

503.19522

219.1

[M]+

482.22000

222.2

[M]-

482.22110

222.2

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

Sv2nzo0lau

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe