PubChemLite - 780814-46-2 (C30H25BrN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OC(C)C)C(=O)C4=CC=C(C=C4)Br)C5=C(C=CC=N5)C=C3

InChI

InChI=1S/C30H25BrN2O5/c1-16(2)37-29(35)23-22-14-11-19-8-7-18-6-5-15-32-25(18)26(19)33(22)27(24(23)30(36)38-17(3)4)28(34)20-9-12-21(31)13-10-20/h5-17H,1-4H3

InChIKey

GVRWUKSJILRZPD-UHFFFAOYSA-N

Compound name

dipropan-2-yl 11-(4-bromobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate

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]+	573.10195	232.2
[M+Na]+	595.08389	241.2
[M-H]-	571.08739	241.6
[M+NH4]+	590.12849	241.2
[M+K]+	611.05783	231.3
[M+H-H2O]+	555.09193	228.5
[M+HCOO]-	617.09287	244.3
[M+CH3COO]-	631.10852	250.5
[M+Na-2H]-	593.06934	230.7
[M]+	572.09412	258.0
[M]-	572.09522	258.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.10195

232.2

[M+Na]+

595.08389

241.2

[M-H]-

571.08739

241.6

[M+NH4]+

590.12849

241.2

[M+K]+

611.05783

231.3

[M+H-H2O]+

555.09193

228.5

[M+HCOO]-

617.09287

244.3

[M+CH3COO]-

631.10852

250.5

[M+Na-2H]-

593.06934

230.7

[M]+

572.09412

258.0

[M]-

572.09522

258.0

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

780814-46-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe