PubChemLite - Schembl29711106 (C26H49N5O4)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCC1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)CC)CCCN

InChI

InChI=1S/C26H49N5O4/c1-5-18(3)12-9-7-8-10-13-20-16-22(32)28-17-23(33)30-21(14-11-15-27)25(34)31-24(19(4)6-2)26(35)29-20/h18-21,24H,5-17,27H2,1-4H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t18?,19?,20?,21-,24-/m0/s1

InChIKey

ITBKUPNSNYDPST-YEUCXLETSA-N

Compound name

(3S,6S)-6-(3-aminopropyl)-3-butan-2-yl-13-(7-methylnonyl)-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]+	496.38573	229.1
[M+Na]+	518.36767	228.3
[M-H]-	494.37117	218.1
[M+NH4]+	513.41227	225.3
[M+K]+	534.34161	221.6
[M+H-H2O]+	478.37571	223.1
[M+HCOO]-	540.37665	229.5
[M+CH3COO]-	554.39230	235.3
[M+Na-2H]-	516.35312	216.3
[M]+	495.37790	218.7
[M]-	495.37900	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.38573

229.1

[M+Na]+

518.36767

228.3

[M-H]-

494.37117

218.1

[M+NH4]+

513.41227

225.3

[M+K]+

534.34161

221.6

[M+H-H2O]+

478.37571

223.1

[M+HCOO]-

540.37665

229.5

[M+CH3COO]-

554.39230

235.3

[M+Na-2H]-

516.35312

216.3

[M]+

495.37790

218.7

[M]-

495.37900

218.7

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

Schembl29711106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe