PubChemLite - Schembl29711097 (C27H51N5O4)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCN

InChI

InChI=1S/C27H51N5O4/c1-5-20(4)13-10-8-6-7-9-11-14-21-17-23(33)29-18-24(34)31-22(15-12-16-28)26(35)32-25(19(2)3)27(36)30-21/h19-22,25H,5-18,28H2,1-4H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)/t20?,21?,22-,25-/m0/s1

InChIKey

SQSJOUYJBHDMLJ-YQDNHFOKSA-N

Compound name

(3S,6S)-6-(3-aminopropyl)-13-(9-methylundecyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

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]+	510.40138	232.8
[M+Na]+	532.38332	231.5
[M-H]-	508.38682	221.7
[M+NH4]+	527.42792	228.4
[M+K]+	548.35726	224.7
[M+H-H2O]+	492.39136	226.7
[M+HCOO]-	554.39230	232.8
[M+CH3COO]-	568.40795	238.2
[M+Na-2H]-	530.36877	219.6
[M]+	509.39355	222.7
[M]-	509.39465	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.40138

232.8

[M+Na]+

532.38332

231.5

[M-H]-

508.38682

221.7

[M+NH4]+

527.42792

228.4

[M+K]+

548.35726

224.7

[M+H-H2O]+

492.39136

226.7

[M+HCOO]-

554.39230

232.8

[M+CH3COO]-

568.40795

238.2

[M+Na-2H]-

530.36877

219.6

[M]+

509.39355

222.7

[M]-

509.39465

222.7

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

Schembl29711097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe