PubChemLite - Be-13793c (C20H11N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4)C(=CC=C6)O

InChI

InChI=1S/C20H11N3O4/c24-9-5-1-3-7-11-13-14(20(27)23-19(13)26)12-8-4-2-6-10(25)16(8)22-18(12)17(11)21-15(7)9/h1-6,21-22,24-25H,(H,23,26,27)

InChIKey

FETFZHLVPOJEBR-UHFFFAOYSA-N

Compound name

5,21-dihydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-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]+	358.08223	178.7
[M+Na]+	380.06417	193.1
[M-H]-	356.06767	181.3
[M+NH4]+	375.10877	195.4
[M+K]+	396.03811	184.3
[M+H-H2O]+	340.07221	174.1
[M+HCOO]-	402.07315	192.8
[M+CH3COO]-	416.08880	189.4
[M+Na-2H]-	378.04962	180.7
[M]+	357.07440	182.4
[M]-	357.07550	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.08223

178.7

[M+Na]+

380.06417

193.1

[M-H]-

356.06767

181.3

[M+NH4]+

375.10877

195.4

[M+K]+

396.03811

184.3

[M+H-H2O]+

340.07221

174.1

[M+HCOO]-

402.07315

192.8

[M+CH3COO]-

416.08880

189.4

[M+Na-2H]-

378.04962

180.7

[M]+

357.07440

182.4

[M]-

357.07550

182.4

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

Be-13793c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe