PubChemLite - Mmi-166 (C24H20N6O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2N=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)O

InChI

InChI=1S/C24H20N6O4S/c31-24(32)22(14-17-15-25-21-9-5-4-8-20(17)21)28-35(33,34)19-12-10-16(11-13-19)23-26-29-30(27-23)18-6-2-1-3-7-18/h1-13,15,22,25,28H,14H2,(H,31,32)/t22-/m1/s1

InChIKey

NLABJQQLMHAJIL-JOCHJYFZSA-N

Compound name

(2R)-3-(1H-indol-3-yl)-2-[[4-(2-phenyltetrazol-5-yl)phenyl]sulfonylamino]propanoic 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]+	489.13396	208.0
[M+Na]+	511.11590	215.5
[M-H]-	487.11940	215.1
[M+NH4]+	506.16050	211.2
[M+K]+	527.08984	208.6
[M+H-H2O]+	471.12394	198.8
[M+HCOO]-	533.12488	219.0
[M+CH3COO]-	547.14053	214.9
[M+Na-2H]-	509.10135	209.9
[M]+	488.12613	210.9
[M]-	488.12723	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.13396

208.0

[M+Na]+

511.11590

215.5

[M-H]-

487.11940

215.1

[M+NH4]+

506.16050

211.2

[M+K]+

527.08984

208.6

[M+H-H2O]+

471.12394

198.8

[M+HCOO]-

533.12488

219.0

[M+CH3COO]-

547.14053

214.9

[M+Na-2H]-

509.10135

209.9

[M]+

488.12613

210.9

[M]-

488.12723

210.9

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

Mmi-166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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