PubChemLite - 104195-62-2 (C20H17N3O4)

Structural Information

Molecular Formula

SMILES

CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)N)O

InChI

InChI=1S/C20H17N3O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3

InChIKey

MVUUMBZAHAKPKQ-UHFFFAOYSA-N

Compound name

7-amino-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-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]+	364.12920	185.6
[M+Na]+	386.11114	199.9
[M+NH4]+	381.15574	194.5
[M+K]+	402.08508	193.1
[M-H]-	362.11464	189.3
[M+Na-2H]-	384.09659	188.2
[M]+	363.12137	188.8
[M]-	363.12247	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.12920

185.6

[M+Na]+

386.11114

199.9

[M+NH4]+

381.15574

194.5

[M+K]+

402.08508

193.1

[M-H]-

362.11464

189.3

[M+Na-2H]-

384.09659

188.2

[M]+

363.12137

188.8

[M]-

363.12247

188.8

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

104195-62-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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