CID 188214

48076-74-0

Structural Information

Molecular Formula

C₂₀H₄₀N₄O₃

SMILES

CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC

InChI

InChI=1S/C20H40N4O3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23)/t17-/m0/s1

InChIKey

XJTMYVOVQZMMKX-KRWDZBQOSA-N

Compound name

ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 65
References: 2411
Patents: 384.31003 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

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]+	385.317306	203.0
[M+Na]+	407.299248	201.2
[M-H]-	383.302754	201.1
[M+NH4]+	402.343853	219.1
[M+K]+	423.273188	199.8
[M+H-H2O]+	367.307290	193.6
[M+HCOO]-	429.308231	217.8
[M+CH3COO]-	443.323881	235.5
[M+Na-2H]-	405.284696	197.3
[M]+	384.30948142	205.3
[M]-	384.31057858	205.3

Literature stripe

literature stripe

Patent stripe

patents stripe