Ns00066624 (C23H23N3O4S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3C=C(C4=CC=CC=C43)C[C@@H](C(=O)O)N

InChI

InChI=1S/C23H23N3O4S/c1-25(2)20-11-5-9-18-17(20)8-6-12-22(18)31(29,30)26-14-15(13-19(24)23(27)28)16-7-3-4-10-21(16)26/h3-12,14,19H,13,24H2,1-2H3,(H,27,28)/t19-/m0/s1

InChIKey

QGPQGIJOUOWGIN-IBGZPJMESA-N

Compound name

(2S)-2-amino-3-[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylindol-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	202.6
[M+Na]+	460.130148	209.6
[M-H]-	436.133654	209.8
[M+NH4]+	455.174753	213.8
[M+K]+	476.104088	205.3
[M+H-H2O]+	420.138190	194.8
[M+HCOO]-	482.139131	217.0
[M+CH3COO]-	496.154781	233.7
[M+Na-2H]-	458.115596	204.7
[M]+	437.14038142	208.0
[M]-	437.14147858	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.148206

202.6

[M+Na]+

460.130148

209.6

[M-H]-

436.133654

209.8

[M+NH4]+

455.174753

213.8

[M+K]+

476.104088

205.3

[M+H-H2O]+

420.138190

194.8

[M+HCOO]-

482.139131

217.0

[M+CH3COO]-

496.154781

233.7

[M+Na-2H]-

458.115596

204.7

[M]+

437.14038142

208.0

[M]-

437.14147858

208.0

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

Ns00066624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe