CID 6478581

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-cyclohexyl-2-[[(e,1s)-1-ethyl-2-hydroxy-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
C40H63N7O11S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(/C=C/C2=NC=CS2)O)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/C40H63N7O11S/c1-7-23(5)34(39(57)47-35(25-12-10-9-11-13-25)40(58)43-26(8-2)30(49)15-16-31-41-18-19-59-31)46-38(56)28(20-22(3)4)45-36(54)27(14-17-32(50)51)44-37(55)29(21-33(52)53)42-24(6)48/h15-16,18-19,22-23,25-30,34-35,49H,7-14,17,20-21H2,1-6H3,(H,42,48)(H,43,58)(H,44,55)(H,45,54)(H,46,56)(H,47,57)(H,50,51)(H,52,53)/b16-15+/t23-,26-,27+,28-,29-,30?,34-,35-/m0/s1
InChIKey
LUDUWNOKYGBTMB-RGJXDANVSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-2-oxoethyl]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

849.4306 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.43788 278.9
[M+Na]+ 872.41982 276.5
[M-H]- 848.42332 284.9
[M+NH4]+ 867.46442 281.6
[M+K]+ 888.39376 273.3
[M+H-H2O]+ 832.42786 256.1
[M+HCOO]- 894.42880 281.8
[M+CH3COO]- 908.44445 312.8
[M+Na-2H]- 870.40527 312.9
[M]+ 849.43005 320.7
[M]- 849.43115 320.7
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.