PubChemLite - Schembl6780740 (C27H31ClN3O8P)

Structural Information

Molecular Formula

SMILES

COP(=O)(OC)OCC1CN2C=C(C(=O)C3=C2C(=CC(=C3)CN4CCOCC4)O1)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H31ClN3O8P/c1-35-40(34,36-2)38-17-21-15-31-16-23(27(33)29-13-18-3-5-20(28)6-4-18)26(32)22-11-19(12-24(39-21)25(22)31)14-30-7-9-37-10-8-30/h3-6,11-12,16,21H,7-10,13-15,17H2,1-2H3,(H,29,33)

InChIKey

WWGOJNSWMPKNTL-UHFFFAOYSA-N

Compound name

[11-[(4-chlorophenyl)methylcarbamoyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-3-yl]methyl dimethyl phosphate

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]+	592.16103	236.3
[M+Na]+	614.14297	238.7
[M-H]-	590.14647	242.7
[M+NH4]+	609.18757	235.7
[M+K]+	630.11691	238.8
[M+H-H2O]+	574.15101	221.1
[M+HCOO]-	636.15195	245.0
[M+CH3COO]-	650.16760	260.0
[M+Na-2H]-	612.12842	235.9
[M]+	591.15320	243.2
[M]-	591.15430	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.16103

236.3

[M+Na]+

614.14297

238.7

[M-H]-

590.14647

242.7

[M+NH4]+

609.18757

235.7

[M+K]+

630.11691

238.8

[M+H-H2O]+

574.15101

221.1

[M+HCOO]-

636.15195

245.0

[M+CH3COO]-

650.16760

260.0

[M+Na-2H]-

612.12842

235.9

[M]+

591.15320

243.2

[M]-

591.15430

243.2

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

Schembl6780740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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