CID 6478248

Chembl420823

Structural Information

Molecular Formula
C27H40N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CSC)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C27H40N4O7S/c1-5-37-24(33)14-12-20(11-13-23(28)32)29-26(35)22(17-39-4)30-25(34)21(15-18(2)3)31-27(36)38-16-19-9-7-6-8-10-19/h6-10,12,14,18,20-22H,5,11,13,15-17H2,1-4H3,(H2,28,32)(H,29,35)(H,30,34)(H,31,36)/b14-12+/t20-,21-,22-/m0/s1
InChIKey
JUFCABVGEGDSDD-VHBQGUNHSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylsulfanylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.2618 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.26908 232.2
[M+Na]+ 587.25102 247.4
[M-H]- 563.25452 240.5
[M+NH4]+ 582.29562 243.0
[M+K]+ 603.22496 233.2
[M+H-H2O]+ 547.25906 229.1
[M+HCOO]- 609.26000 224.0
[M+CH3COO]- 623.27565 261.7
[M+Na-2H]- 585.23647 229.4
[M]+ 564.26125 224.4
[M]- 564.26235 224.4
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.