CID 3013220

(4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[(5r)-5-[1-[2-(allylamino)-2-oxo-acetyl]butylcarbamoyl]-1-benzyl-2-oxo-imidazolidine-4-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C42H60N8O13
SMILES
CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@H]1C(NC(=O)N1CC2=CC=CC=C2)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C42H60N8O13/c1-8-13-26(35(56)41(62)43-20-9-2)45-40(61)34-33(49-42(63)50(34)21-25-14-11-10-12-15-25)36(57)31(22(3)4)47-39(60)32(23(5)6)48-38(59)28(17-19-30(54)55)46-37(58)27(44-24(7)51)16-18-29(52)53/h9-12,14-15,22-23,26-28,31-34H,2,8,13,16-21H2,1,3-7H3,(H,43,62)(H,44,51)(H,45,61)(H,46,58)(H,47,60)(H,48,59)(H,49,63)(H,52,53)(H,54,55)/t26?,27-,28-,31-,32-,33?,34+/m0/s1
InChIKey
LEOCAZFCZIWFGO-XKFSBXADSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(5R)-1-benzyl-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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.428 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.43528 286.4
[M+Na]+ 907.41722 281.3
[M-H]- 883.42072 291.2
[M+NH4]+ 902.46182 287.4
[M+K]+ 923.39116 276.6
[M+H-H2O]+ 867.42526 262.4
[M+HCOO]- 929.42620 287.4
[M+CH3COO]- 943.44185 289.7
[M+Na-2H]- 905.40267 317.5
[M]+ 884.42745 320.1
[M]- 884.42855 320.1
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.