PubChemLite - Chembl191431 (C27H31N3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=CC=C3)C4CCCC4

InChI

InChI=1S/C27H31N3O4/c1-28(2)23(31)16-29(3)24(32)17-30-22-15-20(27(33)34)13-14-21(22)25(18-9-7-8-10-18)26(30)19-11-5-4-6-12-19/h4-6,11-15,18H,7-10,16-17H2,1-3H3,(H,33,34)

InChIKey

MNFPYQLXHFSEHP-UHFFFAOYSA-N

Compound name

3-cyclopentyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

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]+	462.23873	212.8
[M+Na]+	484.22067	215.3
[M-H]-	460.22417	223.6
[M+NH4]+	479.26527	223.5
[M+K]+	500.19461	213.1
[M+H-H2O]+	444.22871	203.6
[M+HCOO]-	506.22965	232.3
[M+CH3COO]-	520.24530	243.2
[M+Na-2H]-	482.20612	206.9
[M]+	461.23090	215.6
[M]-	461.23200	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.23873

212.8

[M+Na]+

484.22067

215.3

[M-H]-

460.22417

223.6

[M+NH4]+

479.26527

223.5

[M+K]+

500.19461

213.1

[M+H-H2O]+

444.22871

203.6

[M+HCOO]-

506.22965

232.3

[M+CH3COO]-

520.24530

243.2

[M+Na-2H]-

482.20612

206.9

[M]+

461.23090

215.6

[M]-

461.23200

215.6

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

Chembl191431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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