CID 507057

(4r)-4-[n-((1s)-1-{n-[(1s)-1-(n-{(1s)-2-cyclohexyl-1-[n-(1-(1h-1,2,3,4-tetraazol-5-yl)(1s)butyl)carbamoyl]ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-3-methylbutyl)carbamoyl]-4-(3-carboxypropanoylamino)butanoic acid

Structural Information

Molecular Formula
C35H59N9O9
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)CCC(=O)O
InChI
InChI=1S/C35H59N9O9/c1-6-11-23(31-41-43-44-42-31)37-33(51)26(19-22-12-9-8-10-13-22)39-35(53)30(21(5)7-2)40-34(52)25(18-20(3)4)38-32(50)24(14-16-28(46)47)36-27(45)15-17-29(48)49/h20-26,30H,6-19H2,1-5H3,(H,36,45)(H,37,51)(H,38,50)(H,39,53)(H,40,52)(H,46,47)(H,48,49)(H,41,42,43,44)/t21-,23-,24+,25-,26-,30-/m0/s1
InChIKey
LSKJOGKXDHKJQJ-DUKUZKOWSA-N
Compound name
(4R)-4-(3-carboxypropanoylamino)-5-[[(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]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.4436 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.45088 262.4
[M+Na]+ 772.43282 258.8
[M-H]- 748.43632 260.3
[M+NH4]+ 767.47742 262.0
[M+K]+ 788.40676 253.2
[M+H-H2O]+ 732.44086 238.1
[M+HCOO]- 794.44180 262.6
[M+CH3COO]- 808.45745 295.7
[M+Na-2H]- 770.41827 284.0
[M]+ 749.44305 292.4
[M]- 749.44415 292.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.