PubChemLite - Schembl6701225 (C24H21ClN2O6)

Structural Information

Molecular Formula

SMILES

C1C(N2C=C(C(=O)C3=C2C(=CC(=C3)C#CCO)O1)C(=O)NCC4=CC=C(C=C4)Cl)(CO)CO

InChI

InChI=1S/C24H21ClN2O6/c25-17-5-3-15(4-6-17)10-26-23(32)19-11-27-21-18(22(19)31)8-16(2-1-7-28)9-20(21)33-14-24(27,12-29)13-30/h3-6,8-9,11,28-30H,7,10,12-14H2,(H,26,32)

InChIKey

BZGNZTJECBGQQM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2,2-bis(hydroxymethyl)-7-(3-hydroxyprop-1-ynyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

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]+	469.11611	212.9
[M+Na]+	491.09805	223.8
[M-H]-	467.10155	213.6
[M+NH4]+	486.14265	220.1
[M+K]+	507.07199	214.2
[M+H-H2O]+	451.10609	199.1
[M+HCOO]-	513.10703	216.1
[M+CH3COO]-	527.12268	218.2
[M+Na-2H]-	489.08350	214.4
[M]+	468.10828	211.6
[M]-	468.10938	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.11611

212.9

[M+Na]+

491.09805

223.8

[M-H]-

467.10155

213.6

[M+NH4]+

486.14265

220.1

[M+K]+

507.07199

214.2

[M+H-H2O]+

451.10609

199.1

[M+HCOO]-

513.10703

216.1

[M+CH3COO]-

527.12268

218.2

[M+Na-2H]-

489.08350

214.4

[M]+

468.10828

211.6

[M]-

468.10938

211.6

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

Schembl6701225

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe