CID 3013215

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

Structural Information

Molecular Formula
C47H76N8O15
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)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C
InChI
InChI=1S/C47H76N8O15/c1-15-18-28(38(60)44(66)48-23-16-2)50-43(65)37-36(54-45(67)55(37)24-33(59)68-17-3)39(61)34(25(4)5)52-42(64)35(26(6)7)53-41(63)30(20-22-32(58)70-47(12,13)14)51-40(62)29(49-27(8)56)19-21-31(57)69-46(9,10)11/h16,25-26,28-30,34-37H,2,15,17-24H2,1,3-14H3,(H,48,66)(H,49,56)(H,50,65)(H,51,62)(H,52,64)(H,53,63)(H,54,67)/t28?,29-,30-,34-,35-,36?,37+/m0/s1
InChIKey
AKSJOORPKOYPSL-ABAPLVTDSA-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]-1-(2-ethoxy-2-oxoethyl)-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

992.543 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.55028 286.2
[M+Na]+ 1015.5322 280.5
[M-H]- 991.53572 292.2
[M+NH4]+ 1010.5768 286.8
[M+K]+ 1031.5062 272.6
[M+H-H2O]+ 975.54026 263.3
[M+HCOO]- 1037.5412 287.0
[M+CH3COO]- 1051.5569 338.6
[M+Na-2H]- 1013.5177 319.7
[M]+ 992.54245 314.6
[M]- 992.54355 314.6
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.