CID 123880

2645-08-1

Structural Information

Molecular Formula
C15H22N4O3
SMILES
CCOC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1
InChIKey
YQDHCCVUYCIGSW-LBPRGKRZSA-N
Compound name
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

147
References

3799
Patents

306.1692 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.17648 174.4
[M+Na]+ 329.15842 179.1
[M+NH4]+ 324.20302 178.3
[M+K]+ 345.13236 176.0
[M-H]- 305.16192 175.3
[M+Na-2H]- 327.14387 176.6
[M]+ 306.16865 174.4
[M]- 306.16975 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe