CID 3013213

4-(2-acetylamino-4-tert-butoxycarbonyl-butyrylamino)-4-(1-{1-[5-(1-allylaminooxalyl-butylcarbamoyl)-2-oxo-imidazolidine-4-carbonyl]-2-methyl-propylcarbamoyl}-2-methyl-propylcarbamoyl)-butyric acid tert-butyl ester

Structural Information

Molecular Formula
C43H70N8O13
SMILES
CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@H]1C(NC(=O)N1)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C
InChI
InChI=1S/C43H70N8O13/c1-14-16-25(34(55)40(61)44-21-15-2)46-39(60)33-32(50-41(62)51-33)35(56)30(22(3)4)48-38(59)31(23(5)6)49-37(58)27(18-20-29(54)64-43(11,12)13)47-36(57)26(45-24(7)52)17-19-28(53)63-42(8,9)10/h15,22-23,25-27,30-33H,2,14,16-21H2,1,3-13H3,(H,44,61)(H,45,52)(H,46,60)(H,47,57)(H,48,59)(H,49,58)(H2,50,51,62)/t25?,26-,27-,30-,31-,32?,33+/m0/s1
InChIKey
DXWPBAKFUCCSIT-OGICNJDKSA-N
Compound name
tert-butyl (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(5R)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-oxoimidazolidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

906.5062 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.51348 274.0
[M+Na]+ 929.49542 269.2
[M-H]- 905.49892 279.0
[M+NH4]+ 924.54002 274.9
[M+K]+ 945.46936 262.5
[M+H-H2O]+ 889.50346 251.1
[M+HCOO]- 951.50440 275.3
[M+CH3COO]- 965.52005 325.2
[M+Na-2H]- 927.48087 306.5
[M]+ 906.50565 304.0
[M]- 906.50675 304.0
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.