PubChemLite - Anthra[1,9-ab]naphtho[2,3-i]carbazole-5,13,18(17h)-trione (C31H17NO3)

Structural Information

Molecular Formula

SMILES

C1C=C2C=C3CC(=O)C=CC3=CC2=C4C1=C5C(=C6C7=CC=CC=C7C(=O)C8=CC=CC(=C86)C5=N4)O

InChI

InChI=1S/C31H17NO3/c33-18-10-8-15-14-24-16(12-17(15)13-18)9-11-22-27-29(32-28(22)24)21-6-3-7-23-25(21)26(31(27)35)19-4-1-2-5-20(19)30(23)34/h1-10,12,14,35H,11,13H2

InChIKey

LPAMUDXHSAQAAP-UHFFFAOYSA-N

Compound name

19-hydroxy-3-azaoctacyclo[18.11.1.02,18.04,17.05,14.07,12.021,26.028,32]dotriaconta-1(32),2,4,6,8,12,14,17,19,21,23,25,28,30-tetradecaene-10,27-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]+	452.12813	206.2
[M+Na]+	474.11007	219.0
[M-H]-	450.11357	214.4
[M+NH4]+	469.15467	220.7
[M+K]+	490.08401	209.6
[M+H-H2O]+	434.11811	193.4
[M+HCOO]-	496.11905	220.1
[M+CH3COO]-	510.13470	215.3
[M+Na-2H]-	472.09552	213.1
[M]+	451.12030	212.5
[M]-	451.12140	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12813

206.2

[M+Na]+

474.11007

219.0

[M-H]-

450.11357

214.4

[M+NH4]+

469.15467

220.7

[M+K]+

490.08401

209.6

[M+H-H2O]+

434.11811

193.4

[M+HCOO]-

496.11905

220.1

[M+CH3COO]-

510.13470

215.3

[M+Na-2H]-

472.09552

213.1

[M]+

451.12030

212.5

[M]-

451.12140

212.5

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe