PubChemLite - 43166-19-4 (C21H23N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C(=O)NC(=O)C12CCC3C4=C2C(=C(C=C4CCN3C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C21H23N3O7/c1-10(25)24-20(29)22-19(28)21(24)7-5-14-16-13(6-8-23(14)4)9-15(30-11(2)26)18(17(16)21)31-12(3)27/h9,14H,5-8H2,1-4H3,(H,22,28,29)

InChIKey

XEOQEQWKYACLNW-UHFFFAOYSA-N

Compound name

(1'-acetyl-6-acetyloxy-1-methyl-2',4'-dioxospiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,5'-imidazolidine]-5-yl) acetate

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]+	430.16088	197.4
[M+Na]+	452.14282	203.9
[M-H]-	428.14632	198.5
[M+NH4]+	447.18742	208.7
[M+K]+	468.11676	201.2
[M+H-H2O]+	412.15086	190.0
[M+HCOO]-	474.15180	204.2
[M+CH3COO]-	488.16745	228.7
[M+Na-2H]-	450.12827	194.4
[M]+	429.15305	198.7
[M]-	429.15415	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.16088

197.4

[M+Na]+

452.14282

203.9

[M-H]-

428.14632

198.5

[M+NH4]+

447.18742

208.7

[M+K]+

468.11676

201.2

[M+H-H2O]+

412.15086

190.0

[M+HCOO]-

474.15180

204.2

[M+CH3COO]-

488.16745

228.7

[M+Na-2H]-

450.12827

194.4

[M]+

429.15305

198.7

[M]-

429.15415

198.7

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

43166-19-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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