Einecs 282-661-7 (C23H23N3O4S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O

InChI

InChI=1S/C23H23N3O4S/c1-26(2)21-11-5-9-18-17(21)8-6-12-22(18)31(29,30)25-20(23(27)28)13-15-14-24-19-10-4-3-7-16(15)19/h3-12,14,20,24-25H,13H2,1-2H3,(H,27,28)/t20-/m0/s1

InChIKey

XESDLBBWXMRQDN-FQEVSTJZSA-N

Compound name

(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(1H-indol-3-yl)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]+	438.148206	200.4
[M+Na]+	460.130148	206.2
[M-H]-	436.133654	206.4
[M+NH4]+	455.174753	210.9
[M+K]+	476.104088	201.4
[M+H-H2O]+	420.138190	192.8
[M+HCOO]-	482.139131	214.1
[M+CH3COO]-	496.154781	230.7
[M+Na-2H]-	458.115596	204.1
[M]+	437.14038142	204.7
[M]-	437.14147858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.148206

200.4

[M+Na]+

460.130148

206.2

[M-H]-

436.133654

206.4

[M+NH4]+

455.174753

210.9

[M+K]+

476.104088

201.4

[M+H-H2O]+

420.138190

192.8

[M+HCOO]-

482.139131

214.1

[M+CH3COO]-

496.154781

230.7

[M+Na-2H]-

458.115596

204.1

[M]+

437.14038142

204.7

[M]-

437.14147858

204.7

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

Einecs 282-661-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe