CID 5278587

Chembl56273

Structural Information

Molecular Formula
C16H29N5O4
SMILES
CCCC(C)NC(=O)C([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)NC(=O)C
InChI
InChI=1S/C16H29N5O4/c1-4-5-8(2)19-14(23)13(20-9(3)22)11-6-10(15(24)25)7-12(11)21-16(17)18/h8,10-13H,4-7H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)(H4,17,18,21)/t8?,10?,11-,12-,13?/m0/s1
InChIKey
HHXVMMPYJYJVBV-REMVFMDPSA-N
Compound name
(3R,4S)-3-[1-acetamido-2-oxo-2-(pentan-2-ylamino)ethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.22195 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.22923 187.5
[M+Na]+ 378.21117 186.5
[M-H]- 354.21467 189.0
[M+NH4]+ 373.25577 199.3
[M+K]+ 394.18511 187.1
[M+H-H2O]+ 338.21921 179.4
[M+HCOO]- 400.22015 206.8
[M+CH3COO]- 414.23580 229.5
[M+Na-2H]- 376.19662 179.8
[M]+ 355.22140 181.4
[M]- 355.22250 181.4
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.