172985-35-2 (C26H23ClN2O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Cl)N)CC5=CC=CC=C5)C

InChI

InChI=1S/C26H23ClN2O3/c1-26(2)13-18-19(14-31-26)20(12-15-6-4-3-5-7-15)29-25-21(18)22(28)24(32-25)23(30)16-8-10-17(27)11-9-16/h3-11H,12-14,28H2,1-2H3

InChIKey

VVJRJURFQGZMOA-UHFFFAOYSA-N

Compound name

(3-amino-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-chlorophenyl)methanone

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]+	447.146976	211.4
[M+Na]+	469.128918	221.8
[M-H]-	445.132424	222.9
[M+NH4]+	464.173523	222.5
[M+K]+	485.102858	216.5
[M+H-H2O]+	429.136960	201.5
[M+HCOO]-	491.137901	223.6
[M+CH3COO]-	505.153551	220.9
[M+Na-2H]-	467.114366	212.4
[M]+	446.13915142	216.8
[M]-	446.14024858	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.146976

211.4

[M+Na]+

469.128918

221.8

[M-H]-

445.132424

222.9

[M+NH4]+

464.173523

222.5

[M+K]+

485.102858

216.5

[M+H-H2O]+

429.136960

201.5

[M+HCOO]-

491.137901

223.6

[M+CH3COO]-

505.153551

220.9

[M+Na-2H]-

467.114366

212.4

[M]+

446.13915142

216.8

[M]-

446.14024858

216.8

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

172985-35-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe