CID 123880

N-alpha-benzoyl-l-arginine ethyl ester hydrochloride

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
2
Annotation Hits

147
References

3942
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 174.2
[M+Na]+ 329.15842 175.7
[M-H]- 305.16192 177.1
[M+NH4]+ 324.20302 187.2
[M+K]+ 345.13236 174.8
[M+H-H2O]+ 289.16646 165.2
[M+HCOO]- 351.16740 198.3
[M+CH3COO]- 365.18305 216.4
[M+Na-2H]- 327.14387 174.0
[M]+ 306.16865 172.4
[M]- 306.16975 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.