CID 5480810

(2r,3r,4r,5s)-5-[6-[5-[(6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-2-isopropyl-n-[(1s)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]hexanamide

Structural Information

Molecular Formula
C43H71N7O7S
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)CCCCCNC(=O)CCCCC3C4[C@H](CS3)NC(=O)N4)O)O)C(C)C
InChI
InChI=1S/C43H71N7O7S/c1-5-28(4)37(42(56)46-25-30-18-13-15-22-44-30)49-41(55)36(27(2)3)40(54)39(53)31(24-29-16-8-6-9-17-29)47-35(52)21-10-7-14-23-45-34(51)20-12-11-19-33-38-32(26-58-33)48-43(57)50-38/h13,15,18,22,27-29,31-33,36-40,53-54H,5-12,14,16-17,19-21,23-26H2,1-4H3,(H,45,51)(H,46,56)(H,47,52)(H,49,55)(H2,48,50,57)/t28?,31-,32-,33?,36+,37-,38?,39+,40+/m0/s1
InChIKey
ZTAITGYNGSCEIH-JXFBIYNMSA-N
Compound name
(2R,3R,4R,5S)-5-[6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

829.51355 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.52083 277.0
[M+Na]+ 852.50277 278.7
[M-H]- 828.50627 276.5
[M+NH4]+ 847.54737 279.0
[M+K]+ 868.47671 276.8
[M+H-H2O]+ 812.51081 254.1
[M+HCOO]- 874.51175 279.3
[M+CH3COO]- 888.52740 303.7
[M+Na-2H]- 850.48822 296.5
[M]+ 829.51300 310.9
[M]- 829.51410 310.9
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.