PubChemLite - 334951-61-0 (C30H31N5O4)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)OC)O)C(=O)CN5CCNCC5

InChI

InChI=1S/C30H31N5O4/c1-34(26(36)19-35-16-14-31-15-17-35)23-11-9-22(10-12-23)32-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39-2)18-25(24)33-29(27)37/h3-13,18,31,33,37H,14-17,19H2,1-2H3

InChIKey

DHQZZWWAHZVLDA-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-3-[N-[4-[methyl-(2-piperazin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

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]+	526.24488	222.0
[M+Na]+	548.22682	222.8
[M-H]-	524.23032	229.6
[M+NH4]+	543.27142	223.2
[M+K]+	564.20076	217.2
[M+H-H2O]+	508.23486	209.3
[M+HCOO]-	570.23580	234.6
[M+CH3COO]-	584.25145	226.2
[M+Na-2H]-	546.21227	219.9
[M]+	525.23705	218.7
[M]-	525.23815	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.24488

222.0

[M+Na]+

548.22682

222.8

[M-H]-

524.23032

229.6

[M+NH4]+

543.27142

223.2

[M+K]+

564.20076

217.2

[M+H-H2O]+

508.23486

209.3

[M+HCOO]-

570.23580

234.6

[M+CH3COO]-

584.25145

226.2

[M+Na-2H]-

546.21227

219.9

[M]+

525.23705

218.7

[M]-

525.23815

218.7

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

334951-61-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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