PubChemLite - 1h-1,4-diazepine, hexahydro-1,4-bis((2-methyl-1h-indol-3-yl)oxoacetyl)- (C27H26N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2N1)C(=O)C(=O)N3CCCN(CC3)C(=O)C(=O)C4=C(NC5=CC=CC=C54)C

InChI

InChI=1S/C27H26N4O4/c1-16-22(18-8-3-5-10-20(18)28-16)24(32)26(34)30-12-7-13-31(15-14-30)27(35)25(33)23-17(2)29-21-11-6-4-9-19(21)23/h3-6,8-11,28-29H,7,12-15H2,1-2H3

InChIKey

MCVODNHLSXEYFF-UHFFFAOYSA-N

Compound name

1-(2-methyl-1H-indol-3-yl)-2-[4-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetyl]-1,4-diazepan-1-yl]ethane-1,2-dione

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]+	471.20268	213.4
[M+Na]+	493.18462	219.1
[M-H]-	469.18812	220.2
[M+NH4]+	488.22922	219.5
[M+K]+	509.15856	216.5
[M+H-H2O]+	453.19266	203.6
[M+HCOO]-	515.19360	223.5
[M+CH3COO]-	529.20925	219.6
[M+Na-2H]-	491.17007	207.8
[M]+	470.19485	210.3
[M]-	470.19595	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20268

213.4

[M+Na]+

493.18462

219.1

[M-H]-

469.18812

220.2

[M+NH4]+

488.22922

219.5

[M+K]+

509.15856

216.5

[M+H-H2O]+

453.19266

203.6

[M+HCOO]-

515.19360

223.5

[M+CH3COO]-

529.20925

219.6

[M+Na-2H]-

491.17007

207.8

[M]+

470.19485

210.3

[M]-

470.19595

210.3

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

1h-1,4-diazepine, hexahydro-1,4-bis((2-methyl-1h-indol-3-yl)oxoacetyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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