CID 3009793

Chembl62610

Structural Information

Molecular Formula
C18H24N4O5
SMILES
CC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C=O
InChI
InChI=1S/C18H24N4O5/c1-12(24)20-10-17(26)22-15(9-13-5-3-2-4-6-13)18(27)21-14(11-23)7-8-16(19)25/h2-6,11,14-15H,7-10H2,1H3,(H2,19,25)(H,20,24)(H,21,27)(H,22,26)/t14-,15-/m0/s1
InChIKey
BCNBNTXBTOHTDY-GJZGRUSLSA-N
Compound name
(4S)-4-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.17468 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.181956 190.5
[M+Na]+ 399.163898 189.9
[M-H]- 375.167404 192.0
[M+NH4]+ 394.208503 199.6
[M+K]+ 415.137838 189.5
[M+H-H2O]+ 359.171940 181.2
[M+HCOO]- 421.172881 211.4
[M+CH3COO]- 435.188531 228.4
[M+Na-2H]- 397.149346 187.3
[M]+ 376.17413142 189.0
[M]- 376.17522858 189.0
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.