PubChemLite - Anthra(1,9-ab)naphtho(2,3-i)carbazole-5,13,18(17h)-trione, 6-amino- (C31H16N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC4=C(C5=C3C(=CC=C5)C2=O)N=C6C4=CC(=C7C6=C(C8=CC=CC=C8C7=O)O)N

InChI

InChI=1S/C31H16N2O3/c32-23-13-22-21-12-20-14-6-1-2-7-15(14)29(34)19-11-5-10-18(24(19)20)27(21)33-28(22)26-25(23)30(35)16-8-3-4-9-17(16)31(26)36/h1-13,36H,32H2

InChIKey

AGTCDPRSIFSWIK-UHFFFAOYSA-N

Compound name

15-amino-6-hydroxy-3-azaoctacyclo[18.11.1.02,18.04,17.05,14.07,12.021,26.028,32]dotriaconta-1(32),2(18),3,5,7,9,11,14,16,19,21,23,25,28,30-pentadecaene-13,27-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]+	465.12338	208.6
[M+Na]+	487.10532	221.3
[M-H]-	463.10882	216.6
[M+NH4]+	482.14992	222.3
[M+K]+	503.07926	212.4
[M+H-H2O]+	447.11336	196.3
[M+HCOO]-	509.11430	222.9
[M+CH3COO]-	523.12995	217.3
[M+Na-2H]-	485.09077	215.3
[M]+	464.11555	214.3
[M]-	464.11665	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.12338

208.6

[M+Na]+

487.10532

221.3

[M-H]-

463.10882

216.6

[M+NH4]+

482.14992

222.3

[M+K]+

503.07926

212.4

[M+H-H2O]+

447.11336

196.3

[M+HCOO]-

509.11430

222.9

[M+CH3COO]-

523.12995

217.3

[M+Na-2H]-

485.09077

215.3

[M]+

464.11555

214.3

[M]-

464.11665

214.3

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

Anthra(1,9-ab)naphtho(2,3-i)carbazole-5,13,18(17h)-trione, 6-amino-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe