PubChemLite - 1h-indole-7-carboxylic acid, 3-[2-[4-benzoyl-3,4-dihydro-5-(methoxycarbonyl)-1(2h)-pyrazinyl]-1,2-dioxoethyl]-, methyl ester (C25H21N3O7)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC2=C1NC=C2C(=O)C(=O)N3CCN(C(=C3)C(=O)OC)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H21N3O7/c1-34-24(32)17-10-6-9-16-18(13-26-20(16)17)21(29)23(31)27-11-12-28(19(14-27)25(33)35-2)22(30)15-7-4-3-5-8-15/h3-10,13-14,26H,11-12H2,1-2H3

InChIKey

VBUCDCOIYHOQFD-UHFFFAOYSA-N

Compound name

methyl 3-[2-(4-benzoyl-5-methoxycarbonyl-2,3-dihydropyrazin-1-yl)-2-oxoacetyl]-1H-indole-7-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]+	476.14522	207.3
[M+Na]+	498.12716	211.7
[M-H]-	474.13066	213.0
[M+NH4]+	493.17176	211.6
[M+K]+	514.10110	208.7
[M+H-H2O]+	458.13520	196.7
[M+HCOO]-	520.13614	219.7
[M+CH3COO]-	534.15179	232.6
[M+Na-2H]-	496.11261	203.8
[M]+	475.13739	209.8
[M]-	475.13849	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14522

207.3

[M+Na]+

498.12716

211.7

[M-H]-

474.13066

213.0

[M+NH4]+

493.17176

211.6

[M+K]+

514.10110

208.7

[M+H-H2O]+

458.13520

196.7

[M+HCOO]-

520.13614

219.7

[M+CH3COO]-

534.15179

232.6

[M+Na-2H]-

496.11261

203.8

[M]+

475.13739

209.8

[M]-

475.13849

209.8

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

1h-indole-7-carboxylic acid, 3-[2-[4-benzoyl-3,4-dihydro-5-(methoxycarbonyl)-1(2h)-pyrazinyl]-1,2-dioxoethyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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