PubChemLite - Nngqkkxwwjmcpp-sanmltnesa-n (C28H36N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CNC2=CC3=CC=CC=C3N=C2)C(=O)O

InChI

InChI=1S/C28H36N4O5S/c1-20(2)19-32(38(36,37)24-13-11-21(3)12-14-24)26(28(34)35)10-6-7-15-29-27(33)18-30-23-16-22-8-4-5-9-25(22)31-17-23/h4-5,8-9,11-14,16-17,20,26,30H,6-7,10,15,18-19H2,1-3H3,(H,29,33)(H,34,35)/t26-/m0/s1

InChIKey

NNGQKKXWWJMCPP-SANMLTNESA-N

Compound name

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-(quinolin-3-ylamino)acetyl]amino]hexanoic 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]+	541.24794	227.1
[M+Na]+	563.22988	226.2
[M-H]-	539.23338	230.8
[M+NH4]+	558.27448	229.9
[M+K]+	579.20382	223.0
[M+H-H2O]+	523.23792	216.6
[M+HCOO]-	585.23886	237.8
[M+CH3COO]-	599.25451	256.4
[M+Na-2H]-	561.21533	227.4
[M]+	540.24011	231.6
[M]-	540.24121	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24794

227.1

[M+Na]+

563.22988

226.2

[M-H]-

539.23338

230.8

[M+NH4]+

558.27448

229.9

[M+K]+

579.20382

223.0

[M+H-H2O]+

523.23792

216.6

[M+HCOO]-

585.23886

237.8

[M+CH3COO]-

599.25451

256.4

[M+Na-2H]-

561.21533

227.4

[M]+

540.24011

231.6

[M]-

540.24121

231.6

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

Nngqkkxwwjmcpp-sanmltnesa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe