CID 507072

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[(1s)-1-(1h-tetrazol-5-yl)butyl]amino]ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H66N10O12
SMILES
CCC[C@@H](C1=NNN=N1)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C40H66N10O12/c1-6-11-25(35-47-49-50-48-35)42-38(60)29(21-24-12-9-8-10-13-24)45-40(62)34(23(5)7-2)46-39(61)28(20-22(3)4)44-37(59)27(15-18-32(54)55)43-36(58)26(14-17-31(52)53)41-30(51)16-19-33(56)57/h22-29,34H,6-21H2,1-5H3,(H,41,51)(H,42,60)(H,43,58)(H,44,59)(H,45,62)(H,46,61)(H,52,53)(H,54,55)(H,56,57)(H,47,48,49,50)/t23-,25-,26-,27+,28-,29-,34-/m0/s1
InChIKey
OPEDXZBMNYBLEV-WJKVZBQESA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1S)-1-(2H-tetrazol-5-yl)butyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

878.48615 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.49343 281.9
[M+Na]+ 901.47537 275.1
[M-H]- 877.47887 281.6
[M+NH4]+ 896.51997 280.8
[M+K]+ 917.44931 270.7
[M+H-H2O]+ 861.48341 256.1
[M+HCOO]- 923.48435 280.9
[M+CH3COO]- 937.50000 283.3
[M+Na-2H]- 899.46082 306.9
[M]+ 878.48560 311.0
[M]- 878.48670 311.0
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.