CID 507058

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

Structural Information

Molecular Formula
C34H55N9O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C3=NNN=N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C34H55N9O9/c1-5-20(4)28(32(52)37-24(18-21-9-7-6-8-10-21)31(51)39-34(15-16-34)33-40-42-43-41-33)38-30(50)23(17-19(2)3)36-29(49)22(11-13-26(45)46)35-25(44)12-14-27(47)48/h19-24,28H,5-18H2,1-4H3,(H,35,44)(H,36,49)(H,37,52)(H,38,50)(H,39,51)(H,45,46)(H,47,48)(H,40,41,42,43)/t20-,22+,23-,24-,28-/m0/s1
InChIKey
RFOBMMPIEQCAOT-HHUBCNRQSA-N
Compound name
(4R)-4-(3-carboxypropanoylamino)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2H-tetrazol-5-yl)cyclopropyl]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

733.4123 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.41958 238.8
[M+Na]+ 756.40152 238.7
[M-H]- 732.40502 237.2
[M+NH4]+ 751.44612 239.3
[M+K]+ 772.37546 231.5
[M+H-H2O]+ 716.40956 213.6
[M+HCOO]- 778.41050 240.5
[M+CH3COO]- 792.42615 289.3
[M+Na-2H]- 754.38697 261.5
[M]+ 733.41175 266.4
[M]- 733.41285 266.4
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.