CID 3013217

1-imidazolidineacetic acid, 4-[(2s)-2-[[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-1-oxobutyl]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
C32H52N6O10
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)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H52N6O10/c1-11-14-19(25(40)29(44)33-15-12-2)34-28(43)24-23(36-30(45)38(24)16-20(39)47-13-3)26(41)21(17(4)5)35-27(42)22(18(6)7)37-31(46)48-32(8,9)10/h12,17-19,21-24H,2,11,13-16H2,1,3-10H3,(H,33,44)(H,34,43)(H,35,42)(H,36,45)(H,37,46)/t19?,21-,22-,23?,24+/m0/s1
InChIKey
OESXQYHNAOQZFE-XQFOLANCSA-N
Compound name
ethyl 2-[(5R)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]-2-oxoimidazolidin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.3745 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38178 244.2
[M+Na]+ 703.36372 262.9
[M-H]- 679.36722 265.5
[M+NH4]+ 698.40832 265.4
[M+K]+ 719.33766 258.8
[M+H-H2O]+ 663.37176 247.0
[M+HCOO]- 725.37270 230.3
[M+CH3COO]- 739.38835 286.6
[M+Na-2H]- 701.34917 268.9
[M]+ 680.37395 240.7
[M]- 680.37505 240.7
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.