Dtxsid20992872 (C20H25N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C(N3C4C2N5CCOC5C6C4N(C(C6)C3O)C)CO)C(=O)C1=O)O

InChI

InChI=1S/C20H25N3O6/c1-7-16(25)12-11(18(27)17(7)26)10(6-24)23-15-13-8(5-9(19(23)28)21(13)2)20-22(14(12)15)3-4-29-20/h8-10,13-15,19-20,24-25,28H,3-6H2,1-2H3

InChIKey

GATAXMKQDPALOM-UHFFFAOYSA-N

Compound name

11,21-dihydroxy-16-(hydroxymethyl)-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),11-diene-13,14-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]+	404.181626	195.9
[M+Na]+	426.163568	202.4
[M-H]-	402.167074	193.5
[M+NH4]+	421.208173	209.1
[M+K]+	442.137508	198.0
[M+H-H2O]+	386.171610	190.2
[M+HCOO]-	448.172551	194.4
[M+CH3COO]-	462.188201	201.7
[M+Na-2H]-	424.149016	191.6
[M]+	403.17380142	195.8
[M]-	403.17489858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.181626

195.9

[M+Na]+

426.163568

202.4

[M-H]-

402.167074

193.5

[M+NH4]+

421.208173

209.1

[M+K]+

442.137508

198.0

[M+H-H2O]+

386.171610

190.2

[M+HCOO]-

448.172551

194.4

[M+CH3COO]-

462.188201

201.7

[M+Na-2H]-

424.149016

191.6

[M]+

403.17380142

195.8

[M]-

403.17489858

195.8

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

Dtxsid20992872

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe