CID 3013218

1-imidazolidineacetic acid, 4-[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-1-oxobutyl]-5-[[[1-[1,2-dioxo-2-(2-propenylamino)ethyl]butyl]amino]carbonyl]-2-oxo-, ethyl ester, (5r)-

Structural Information

Molecular Formula
C27H43N5O9
SMILES
CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@H]1C(NC(=O)N1CC(=O)OCC)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H43N5O9/c1-9-12-16(21(34)24(37)28-13-10-2)29-23(36)20-19(30-25(38)32(20)14-17(33)40-11-3)22(35)18(15(4)5)31-26(39)41-27(6,7)8/h10,15-16,18-20H,2,9,11-14H2,1,3-8H3,(H,28,37)(H,29,36)(H,30,38)(H,31,39)/t16?,18-,19?,20+/m0/s1
InChIKey
NJYLDVKKNMHIBW-XUUQEUKMSA-N
Compound name
ethyl 2-[(5R)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.3061 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.31338 231.4
[M+Na]+ 604.29532 248.9
[M-H]- 580.29882 247.9
[M+NH4]+ 599.33992 248.6
[M+K]+ 620.26926 242.3
[M+H-H2O]+ 564.30336 233.9
[M+HCOO]- 626.30430 227.7
[M+CH3COO]- 640.31995 264.6
[M+Na-2H]- 602.28077 224.2
[M]+ 581.30555 228.1
[M]- 581.30665 228.1
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.