PubChemLite - 172985-34-1 (C26H23BrN2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23BrN2O3/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

QZKKWSFVXBCICK-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-bromophenyl)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]+	491.09648	217.1
[M+Na]+	513.07842	228.2
[M-H]-	489.08192	230.5
[M+NH4]+	508.12302	229.3
[M+K]+	529.05236	217.9
[M+H-H2O]+	473.08646	213.7
[M+HCOO]-	535.08740	231.5
[M+CH3COO]-	549.10305	227.7
[M+Na-2H]-	511.06387	218.9
[M]+	490.08865	238.2
[M]-	490.08975	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.09648

217.1

[M+Na]+

513.07842

228.2

[M-H]-

489.08192

230.5

[M+NH4]+

508.12302

229.3

[M+K]+

529.05236

217.9

[M+H-H2O]+

473.08646

213.7

[M+HCOO]-

535.08740

231.5

[M+CH3COO]-

549.10305

227.7

[M+Na-2H]-

511.06387

218.9

[M]+

490.08865

238.2

[M]-

490.08975

238.2

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

172985-34-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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