PubChemLite - Spergualin (C17H37N7O4)

Structural Information

Molecular Formula

SMILES

C(CCN=C(N)N)C[C@@H](CC(=O)N[C@H](C(=O)NCCCCNCCCN)O)O

InChI

InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/t13-,16-/m0/s1

InChIKey

GDVNLLJNADMLLR-BBRMVZONSA-N

Compound name

(3S)-N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)-3-hydroxyheptanamide

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]+	404.29798	194.3
[M+Na]+	426.27992	190.2
[M-H]-	402.28342	190.0
[M+NH4]+	421.32452	209.0
[M+K]+	442.25386	190.6
[M+H-H2O]+	386.28796	184.0
[M+HCOO]-	448.28890	202.7
[M+CH3COO]-	462.30455	241.8
[M+Na-2H]-	424.26537	189.0
[M]+	403.29015	189.1
[M]-	403.29125	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.29798

194.3

[M+Na]+

426.27992

190.2

[M-H]-

402.28342

190.0

[M+NH4]+

421.32452

209.0

[M+K]+

442.25386

190.6

[M+H-H2O]+

386.28796

184.0

[M+HCOO]-

448.28890

202.7

[M+CH3COO]-

462.30455

241.8

[M+Na-2H]-

424.26537

189.0

[M]+

403.29015

189.1

[M]-

403.29125

189.1

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

Spergualin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe