Ntu281 (C25H31N2O6S)

Structural Information

Molecular Formula

SMILES

C[S+](C)CC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C25H30N2O6S/c1-34(2)17-20(28)13-14-21(24(30)31)26-23(29)22(15-18-9-5-3-6-10-18)27-25(32)33-16-19-11-7-4-8-12-19/h3-12,21-22H,13-17H2,1-2H3,(H2-,26,27,29,30,31,32)/p+1/t21-,22-/m0/s1

InChIKey

MQKDBWQFOOQINN-VXKWHMMOSA-O

Compound name

[(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium

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]+	488.197556	218.5
[M+Na]+	510.179498	215.3
[M-H]-	486.183004	221.2
[M+NH4]+	505.224103	222.5
[M+K]+	526.153438	207.4
[M+H-H2O]+	470.187540	211.2
[M+HCOO]-	532.188481	228.7
[M+CH3COO]-	546.204131	231.1
[M+Na-2H]-	508.164946	215.0
[M]+	487.18973142	219.5
[M]-	487.19082858	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.197556

218.5

[M+Na]+

510.179498

215.3

[M-H]-

486.183004

221.2

[M+NH4]+

505.224103

222.5

[M+K]+

526.153438

207.4

[M+H-H2O]+

470.187540

211.2

[M+HCOO]-

532.188481

228.7

[M+CH3COO]-

546.204131

231.1

[M+Na-2H]-

508.164946

215.0

[M]+

487.18973142

219.5

[M]-

487.19082858

219.5

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

Ntu281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe