CID 6479559

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(e,1s)-1-ethyl-2-oxo-4-thiazol-2-yl-but-3-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C41H63N7O11S
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)/C=C/C2=NC=CS2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C41H63N7O11S/c1-7-24(5)36(41(59)47-30(21-26-12-10-9-11-13-26)38(56)44-27(8-2)32(50)15-16-33-42-18-19-60-33)48-40(58)29(20-23(3)4)46-37(55)28(14-17-34(51)52)45-39(57)31(22-35(53)54)43-25(6)49/h15-16,18-19,23-24,26-31,36H,7-14,17,20-22H2,1-6H3,(H,43,49)(H,44,56)(H,45,57)(H,46,55)(H,47,59)(H,48,58)(H,51,52)(H,53,54)/b16-15+/t24-,27+,28-,29+,30+,31+,36+/m1/s1
InChIKey
SDDBDOVQMZOFND-DDKBICSKSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(E,3S)-4-oxo-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

861.4306 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.43788 280.3
[M+Na]+ 884.41982 278.0
[M-H]- 860.42332 286.5
[M+NH4]+ 879.46442 283.1
[M+K]+ 900.39376 274.0
[M+H-H2O]+ 844.42786 257.5
[M+HCOO]- 906.42880 283.2
[M+CH3COO]- 920.44445 316.0
[M+Na-2H]- 882.40527 314.4
[M]+ 861.43005 322.7
[M]- 861.43115 322.7
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.