PubChemLite - Nsc689000 (C30H34BrN3O4)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=C(C2=CC(=C(C=C21)Br)OCC3=CC=C(C=C3)C(=O)NN4C(=CC=C4C)C)C(=O)OCC)C

InChI

InChI=1S/C30H34BrN3O4/c1-6-8-15-33-21(5)28(30(36)37-7-2)24-16-27(25(31)17-26(24)33)38-18-22-11-13-23(14-12-22)29(35)32-34-19(3)9-10-20(34)4/h9-14,16-17H,6-8,15,18H2,1-5H3,(H,32,35)

InChIKey

IEFSLWBEJOZUNQ-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-1-butyl-5-[[4-[(2,5-dimethylpyrrol-1-yl)carbamoyl]phenyl]methoxy]-2-methylindole-3-carboxylate

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]+	580.18058	237.8
[M+Na]+	602.16252	247.4
[M-H]-	578.16602	249.2
[M+NH4]+	597.20712	247.6
[M+K]+	618.13646	235.2
[M+H-H2O]+	562.17056	234.0
[M+HCOO]-	624.17150	255.3
[M+CH3COO]-	638.18715	254.2
[M+Na-2H]-	600.14797	232.2
[M]+	579.17275	264.9
[M]-	579.17385	264.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.18058

237.8

[M+Na]+

602.16252

247.4

[M-H]-

578.16602

249.2

[M+NH4]+

597.20712

247.6

[M+K]+

618.13646

235.2

[M+H-H2O]+

562.17056

234.0

[M+HCOO]-

624.17150

255.3

[M+CH3COO]-

638.18715

254.2

[M+Na-2H]-

600.14797

232.2

[M]+

579.17275

264.9

[M]-

579.17385

264.9

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

Nsc689000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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