PubChemLite - Schembl29711150 (C25H47N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H47N5O4/c1-5-18(4)11-8-6-7-9-12-19-15-21(31)27-16-22(32)29-20(13-10-14-26)24(33)30-23(17(2)3)25(34)28-19/h17-20,23H,5-16,26H2,1-4H3,(H,27,31)(H,28,34)(H,29,32)(H,30,33)/t18?,19?,20-,23-/m0/s1

InChIKey

BCORRXOGBNOQQU-NWEKGRFWSA-N

Compound name

(3S,6S)-6-(3-aminopropyl)-13-(7-methylnonyl)-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]+	482.37008	225.4
[M+Na]+	504.35202	225.0
[M-H]-	480.35552	214.6
[M+NH4]+	499.39662	222.2
[M+K]+	520.32596	218.5
[M+H-H2O]+	464.36006	219.5
[M+HCOO]-	526.36100	226.1
[M+CH3COO]-	540.37665	232.5
[M+Na-2H]-	502.33747	213.0
[M]+	481.36225	214.6
[M]-	481.36335	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.37008

225.4

[M+Na]+

504.35202

225.0

[M-H]-

480.35552

214.6

[M+NH4]+

499.39662

222.2

[M+K]+

520.32596

218.5

[M+H-H2O]+

464.36006

219.5

[M+HCOO]-

526.36100

226.1

[M+CH3COO]-

540.37665

232.5

[M+Na-2H]-

502.33747

213.0

[M]+

481.36225

214.6

[M]-

481.36335

214.6

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

Schembl29711150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe