PubChemLite - 853317-42-7 (C34H30N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H30N2O5/c1-21(2)40-33(38)29-28-15-10-14-27(26-13-8-9-20-35-26)36(28)31(30(29)34(39)41-22(3)4)32(37)25-18-16-24(17-19-25)23-11-6-5-7-12-23/h5-22H,1-4H3

InChIKey

AQVADNMGBPGXTM-UHFFFAOYSA-N

Compound name

dipropan-2-yl 3-(4-phenylbenzoyl)-5-pyridin-2-ylindolizine-1,2-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]+	547.22273	234.2
[M+Na]+	569.20467	238.3
[M-H]-	545.20817	245.1
[M+NH4]+	564.24927	237.2
[M+K]+	585.17861	233.8
[M+H-H2O]+	529.21271	221.4
[M+HCOO]-	591.21365	248.9
[M+CH3COO]-	605.22930	252.1
[M+Na-2H]-	567.19012	228.9
[M]+	546.21490	239.5
[M]-	546.21600	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.22273

234.2

[M+Na]+

569.20467

238.3

[M-H]-

545.20817

245.1

[M+NH4]+

564.24927

237.2

[M+K]+

585.17861

233.8

[M+H-H2O]+

529.21271

221.4

[M+HCOO]-

591.21365

248.9

[M+CH3COO]-

605.22930

252.1

[M+Na-2H]-

567.19012

228.9

[M]+

546.21490

239.5

[M]-

546.21600

239.5

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

853317-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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