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]+ 377.18196 190.5
[M+Na]+ 399.16390 189.9
[M-H]- 375.16740 192.0
[M+NH4]+ 394.20850 199.6
[M+K]+ 415.13784 189.5
[M+H-H2O]+ 359.17194 181.2
[M+HCOO]- 421.17288 211.4
[M+CH3COO]- 435.18853 228.4
[M+Na-2H]- 397.14935 187.3
[M]+ 376.17413 189.0
[M]- 376.17523 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.