CID 6479562

(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-2,3-dioxo-5-thiazol-2-yl-pent-4-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C42H63N7O12S
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)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/C42H63N7O12S/c1-7-24(5)36(49-41(60)29(20-23(3)4)47-38(57)28(14-17-34(52)53)46-40(59)31(22-35(54)55)44-25(6)50)42(61)48-30(21-26-12-10-9-11-13-26)39(58)45-27(8-2)37(56)32(51)15-16-33-43-18-19-62-33/h15-16,18-19,23-24,26-31,36H,7-14,17,20-22H2,1-6H3,(H,44,50)(H,45,58)(H,46,59)(H,47,57)(H,48,61)(H,49,60)(H,52,53)(H,54,55)/b16-15+/t24-,27+,28-,29+,30+,31+,36+/m1/s1
InChIKey
UHPFKAKDOIAQRR-DDKBICSKSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4,5-dioxo-7-(1,3-thiazol-2-yl)hept-6-en-3-yl]amino]-1-oxopropan-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

889.42554 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.43282 283.0
[M+Na]+ 912.41476 280.0
[M-H]- 888.41826 290.0
[M+NH4]+ 907.45936 285.7
[M+K]+ 928.38870 275.8
[M+H-H2O]+ 872.42280 259.9
[M+HCOO]- 934.42374 285.8
[M+CH3COO]- 948.43939 320.1
[M+Na-2H]- 910.40021 317.6
[M]+ 889.42499 325.2
[M]- 889.42609 325.2
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.