CID 6478253

Chembl327179

Structural Information

Molecular Formula
C34H44N4O9
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)OC(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C34H44N4O9/c1-5-45-31(41)18-14-26(13-17-30(35)40)36-32(42)29(20-24-11-15-27(16-12-24)47-23(4)39)37-33(43)28(19-22(2)3)38-34(44)46-21-25-9-7-6-8-10-25/h6-12,14-16,18,22,26,28-29H,5,13,17,19-21H2,1-4H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,44)/b18-14+/t26-,28-,29-/m0/s1
InChIKey
RGAWSWJGCZYEPY-XJKAXFCBSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-3-(4-acetyloxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-amino-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.31085 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.31813 231.4
[M+Na]+ 675.30007 250.1
[M-H]- 651.30357 245.8
[M+NH4]+ 670.34467 247.0
[M+K]+ 691.27401 240.3
[M+H-H2O]+ 635.30811 246.6
[M+HCOO]- 697.30905 226.5
[M+CH3COO]- 711.32470 279.9
[M+Na-2H]- 673.28552 225.3
[M]+ 652.31030 223.8
[M]- 652.31140 223.8
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.