PubChemLite - 129717-82-4 (C30H51N6O10)

Structural Information

Molecular Formula

SMILES

C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)CCC(C(=O)O)N)C(CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCC(C(=O)O)N

InChI

InChI=1S/C30H50N6O10/c31-20(26(37)38)6-2-1-5-17(8-11-22(33)28(41)42)25-18(9-12-23(34)29(43)44)15-36(14-4-3-7-21(32)27(39)40)16-19(25)10-13-24(35)30(45)46/h15-17,20-24H,1-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1

InChIKey

IQEPQBCFQPLNCF-UHFFFAOYSA-O

Compound name

2,10-diamino-5-[1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridin-1-ium-4-yl]undecanedioic 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]+	656.37392	246.6
[M+Na]+	678.35586	247.4
[M-H]-	654.35936	246.3
[M+NH4]+	673.40046	249.2
[M+K]+	694.32980	243.0
[M+H-H2O]+	638.36390	228.1
[M+HCOO]-	700.36484	250.3
[M+CH3COO]-	714.38049	272.9
[M+Na-2H]-	676.34131	280.4
[M]+	655.36609	287.1
[M]-	655.36719	287.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.37392

246.6

[M+Na]+

678.35586

247.4

[M-H]-

654.35936

246.3

[M+NH4]+

673.40046

249.2

[M+K]+

694.32980

243.0

[M+H-H2O]+

638.36390

228.1

[M+HCOO]-

700.36484

250.3

[M+CH3COO]-

714.38049

272.9

[M+Na-2H]-

676.34131

280.4

[M]+

655.36609

287.1

[M]-

655.36719

287.1

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

129717-82-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe