PubChemLite - 1-(n(sup alpha)-dansyl-l-arginyl)-4-ethylpiperidine (C25H38N6O3S)

Structural Information

Molecular Formula

SMILES

CCC1CCN(CC1)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C

InChI

InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/t21-/m0/s1

InChIKey

IIYZWOIELWZHJV-NRFANRHFSA-N

Compound name

2-[(4S)-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]guanidine

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]+	503.27988	216.4
[M+Na]+	525.26182	215.1
[M-H]-	501.26532	221.3
[M+NH4]+	520.30642	221.6
[M+K]+	541.23576	212.2
[M+H-H2O]+	485.26986	206.1
[M+HCOO]-	547.27080	228.3
[M+CH3COO]-	561.28645	258.6
[M+Na-2H]-	523.24727	215.8
[M]+	502.27205	214.4
[M]-	502.27315	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.27988

216.4

[M+Na]+

525.26182

215.1

[M-H]-

501.26532

221.3

[M+NH4]+

520.30642

221.6

[M+K]+

541.23576

212.2

[M+H-H2O]+

485.26986

206.1

[M+HCOO]-

547.27080

228.3

[M+CH3COO]-

561.28645

258.6

[M+Na-2H]-

523.24727

215.8

[M]+

502.27205

214.4

[M]-

502.27315

214.4

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

1-(n(sup alpha)-dansyl-l-arginyl)-4-ethylpiperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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