38952-88-4 (C31H41N3O10)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=CC(=C1OCC)OCC)C(=O)OC(CN2CCOCC2)CN3C(=O)C4=CC(=C(C(=C4C=N3)OC)OC)OC

InChI

InChI=1S/C31H41N3O10/c1-7-41-25-14-20(15-26(42-8-2)28(25)43-9-3)31(36)44-21(18-33-10-12-40-13-11-33)19-34-30(35)22-16-24(37-4)29(39-6)27(38-5)23(22)17-32-34/h14-17,21H,7-13,18-19H2,1-6H3

InChIKey

XOXHKWIAGMSQRS-UHFFFAOYSA-N

Compound name

[1-morpholin-4-yl-3-(5,6,7-trimethoxy-1-oxophthalazin-2-yl)propan-2-yl] 3,4,5-triethoxybenzoate

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]+	616.286476	247.8
[M+Na]+	638.268418	250.3
[M-H]-	614.271924	253.7
[M+NH4]+	633.313023	244.2
[M+K]+	654.242358	251.0
[M+H-H2O]+	598.276460	233.0
[M+HCOO]-	660.277401	257.0
[M+CH3COO]-	674.293051	265.8
[M+Na-2H]-	636.253866	243.7
[M]+	615.27865142	260.1
[M]-	615.27974858	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.286476

247.8

[M+Na]+

638.268418

250.3

[M-H]-

614.271924

253.7

[M+NH4]+

633.313023

244.2

[M+K]+

654.242358

251.0

[M+H-H2O]+

598.276460

233.0

[M+HCOO]-

660.277401

257.0

[M+CH3COO]-

674.293051

265.8

[M+Na-2H]-

636.253866

243.7

[M]+

615.27865142

260.1

[M]-

615.27974858

260.1

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

38952-88-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe