PubChemLite - 7-carboxy-5-hydroxy-12,13-dihydro-6h-indolo[2,3-a]pyrrolo[3,4-c]carbazole (C21H13N3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C(N2)C4=C(C5=CC=CC=C5N4)C6=C(NC(=C36)C(=O)O)O

InChI

InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)

InChIKey

LTOZELYBRTWMHC-UHFFFAOYSA-N

Compound name

14-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaene-12-carboxylic acid

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]+	356.10298	177.3
[M+Na]+	378.08492	191.3
[M-H]-	354.08842	180.1
[M+NH4]+	373.12952	193.9
[M+K]+	394.05886	182.4
[M+H-H2O]+	338.09296	172.4
[M+HCOO]-	400.09390	192.8
[M+CH3COO]-	414.10955	188.2
[M+Na-2H]-	376.07037	181.1
[M]+	355.09515	182.1
[M]-	355.09625	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.10298

177.3

[M+Na]+

378.08492

191.3

[M-H]-

354.08842

180.1

[M+NH4]+

373.12952

193.9

[M+K]+

394.05886

182.4

[M+H-H2O]+

338.09296

172.4

[M+HCOO]-

400.09390

192.8

[M+CH3COO]-

414.10955

188.2

[M+Na-2H]-

376.07037

181.1

[M]+

355.09515

182.1

[M]-

355.09625

182.1

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

7-carboxy-5-hydroxy-12,13-dihydro-6h-indolo[2,3-a]pyrrolo[3,4-c]carbazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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