CID 507051

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

Structural Information

Molecular Formula
C35H55N9O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)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/C35H55N9O10/c1-5-20(4)28(39-32(52)23(17-19(2)3)37-31(51)22(11-13-26(46)47)36-25(45)12-14-27(48)49)34(54)38-24(18-21-9-7-6-8-10-21)33(53)40-35(15-16-35)29(50)30-41-43-44-42-30/h19-24,28H,5-18H2,1-4H3,(H,36,45)(H,37,51)(H,38,54)(H,39,52)(H,40,53)(H,46,47)(H,48,49)(H,41,42,43,44)/t20-,22+,23-,24-,28-/m0/s1
InChIKey
ZAMQUPCDKBIRLO-HHUBCNRQSA-N
Compound name
(4R)-4-(3-carboxypropanoylamino)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2H-tetrazole-5-carbonyl)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

761.40717 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.41445 242.0
[M+Na]+ 784.39639 241.2
[M-H]- 760.39989 241.2
[M+NH4]+ 779.44099 242.5
[M+K]+ 800.37033 233.8
[M+H-H2O]+ 744.40443 216.5
[M+HCOO]- 806.40537 243.6
[M+CH3COO]- 820.42102 293.9
[M+Na-2H]- 782.38184 265.3
[M]+ 761.40662 270.0
[M]- 761.40772 270.0
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.