CID 3068924

Gyki 14166

Structural Information

Molecular Formula
C20H30N6O3
SMILES
C1C[C@H](N(C1)[C@@H](CCCN=C(N)N)C=O)C(=O)NC(=O)[C@@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C20H30N6O3/c21-16(12-14-6-2-1-3-7-14)18(28)25-19(29)17-9-5-11-26(17)15(13-27)8-4-10-24-20(22)23/h1-3,6-7,13,15-17H,4-5,8-12,21H2,(H4,22,23,24)(H,25,28,29)/t15-,16+,17-/m0/s1
InChIKey
RFULKDJDFTTYSV-BBWFWOEESA-N
Compound name
(2S)-N-[(2R)-2-amino-3-phenylpropanoyl]-1-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

7
Patents

402.23795 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24523 196.5
[M+Na]+ 425.22717 194.7
[M-H]- 401.23067 200.3
[M+NH4]+ 420.27177 205.0
[M+K]+ 441.20111 193.1
[M+H-H2O]+ 385.23521 186.0
[M+HCOO]- 447.23615 216.6
[M+CH3COO]- 461.25180 236.9
[M+Na-2H]- 423.21262 191.4
[M]+ 402.23740 190.0
[M]- 402.23850 190.0
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.