CID 6478309

Chembl94848

Structural Information

Molecular Formula
C31H38N4O9
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H38N4O9/c1-2-43-28(39)18-14-23(13-16-26(32)36)33-30(41)25(19-21-9-5-3-6-10-21)34-29(40)24(15-17-27(37)38)35-31(42)44-20-22-11-7-4-8-12-22/h3-12,14,18,23-25H,2,13,15-17,19-20H2,1H3,(H2,32,36)(H,33,41)(H,34,40)(H,35,42)(H,37,38)/b18-14+/t23-,24-,25-/m0/s1
InChIKey
KRAHQDUVPSMMJA-GXVQUOBPSA-N
Compound name
(4S)-5-[[(2S)-1-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.26385 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.27113 244.2
[M+Na]+ 633.25307 237.3
[M-H]- 609.25657 233.0
[M+NH4]+ 628.29767 231.7
[M+K]+ 649.22701 238.7
[M+H-H2O]+ 593.26111 232.7
[M+HCOO]- 655.26205 216.7
[M+CH3COO]- 669.27770 268.4
[M+Na-2H]- 631.23852 235.8
[M]+ 610.26330 210.8
[M]- 610.26440 210.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.