CID 506576

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-cyclohexyl-2-[[(1s)-1-ethyl-2-oxo-4-thiazol-2-yl-butyl]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(=O)CCC2=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/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/h18-19,22-23,25-29,34-35H,7-17,20-21H2,1-6H3,(H,42,48)(H,43,58)(H,44,55)(H,45,54)(H,46,56)(H,47,57)(H,50,51)(H,52,53)/t23-,26-,27+,28-,29-,34-,35-/m0/s1
InChIKey
XLWDVPDAGGTDFN-IEFJLIJXSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]ethyl]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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.43788 279.4
[M+Na]+ 872.41982 277.2
[M-H]- 848.42332 285.5
[M+NH4]+ 867.46442 282.2
[M+K]+ 888.39376 273.3
[M+H-H2O]+ 832.42786 256.7
[M+HCOO]- 894.42880 282.4
[M+CH3COO]- 908.44445 314.6
[M+Na-2H]- 870.40527 313.4
[M]+ 849.43005 321.9
[M]- 849.43115 321.9
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.