CID 6478310

Chembl96856

Structural Information

Molecular Formula
C30H36N4O9
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H36N4O9/c1-2-42-27(38)16-14-22(13-15-25(31)35)32-28(39)23(17-20-9-5-3-6-10-20)33-29(40)24(18-26(36)37)34-30(41)43-19-21-11-7-4-8-12-21/h3-12,14,16,22-24H,2,13,15,17-19H2,1H3,(H2,31,35)(H,32,39)(H,33,40)(H,34,41)(H,36,37)/b16-14+/t22-,23-,24-/m0/s1
InChIKey
RMTUGNVUFPSJEJ-XRCAEMSVSA-N
Compound name
(3S)-4-[[(2S)-1-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.2482 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.25548 240.2
[M+Na]+ 619.23742 233.7
[M-H]- 595.24092 241.8
[M+NH4]+ 614.28202 228.5
[M+K]+ 635.21136 235.2
[M+H-H2O]+ 579.24546 228.8
[M+HCOO]- 641.24640 213.9
[M+CH3COO]- 655.26205 265.6
[M+Na-2H]- 617.22287 232.1
[M]+ 596.24765 240.6
[M]- 596.24875 240.6
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.