CID 6482427

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-3-cyclohexyl-n1-[(1s)-1-(2,2-difluoroethyl)-2,3-dioxo-3-[(1h-tetrazol-5-ylmethyl)amino]propyl]-

Structural Information

Molecular Formula
C33H49F2N11O6
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC2=NNN=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C33H49F2N11O6/c1-5-19(4)27(42-30(49)22(13-18(2)3)40-31(50)24-16-36-11-12-37-24)32(51)41-23(14-20-9-7-6-8-10-20)29(48)39-21(15-25(34)35)28(47)33(52)38-17-26-43-45-46-44-26/h11-12,16,18-23,25,27H,5-10,13-15,17H2,1-4H3,(H,38,52)(H,39,48)(H,40,50)(H,41,51)(H,42,49)(H,43,44,45,46)/t19-,21-,22-,23-,27?/m0/s1
InChIKey
YYMWWVSGMAQHPJ-JOUCVQIZSA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-5,5-difluoro-1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)pentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

733.38354 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.39082 260.5
[M+Na]+ 756.37276 259.2
[M-H]- 732.37626 255.6
[M+NH4]+ 751.41736 260.0
[M+K]+ 772.34670 250.0
[M+H-H2O]+ 716.38080 235.0
[M+HCOO]- 778.38174 260.7
[M+CH3COO]- 792.39739 292.9
[M+Na-2H]- 754.35821 276.0
[M]+ 733.38299 294.5
[M]- 733.38409 294.5
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.