CID 507065

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[1-(1h-tetrazole-5-carbonyl)butylamino]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
C41H66N10O13
SMILES
CCCC(C(=O)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/C41H66N10O13/c1-6-11-25(35(59)36-48-50-51-49-36)43-39(62)29(21-24-12-9-8-10-13-24)46-41(64)34(23(5)7-2)47-40(63)28(20-22(3)4)45-38(61)27(15-18-32(55)56)44-37(60)26(14-17-31(53)54)42-30(52)16-19-33(57)58/h22-29,34H,6-21H2,1-5H3,(H,42,52)(H,43,62)(H,44,60)(H,45,61)(H,46,64)(H,47,63)(H,53,54)(H,55,56)(H,57,58)(H,48,49,50,51)/t23-,25?,26-,27+,28-,29-,34-/m0/s1
InChIKey
JIZNJJFFYITEPM-VUINELBVSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-oxo-1-(2H-tetrazol-5-yl)pentan-2-yl]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

906.4811 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.48838 285.1
[M+Na]+ 929.47032 277.5
[M-H]- 905.47382 285.6
[M+NH4]+ 924.51492 283.8
[M+K]+ 945.44426 272.8
[M+H-H2O]+ 889.47836 259.0
[M+HCOO]- 951.47930 283.8
[M+CH3COO]- 965.49495 286.1
[M+Na-2H]- 927.45577 310.6
[M]+ 906.48055 313.8
[M]- 906.48165 313.8
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.