CID 465714

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

Structural Information

Molecular Formula
C42H69N7O7S
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)CCCCC3C4[C@H](CS3)NC(=O)N4)O)O)C(C)C
InChI
InChI=1S/C42H69N7O7S/c1-7-26(6)35(40(54)44-22-28-17-13-14-20-43-28)48-39(53)33(24(2)3)38(52)37(51)29(21-27-15-9-8-10-16-27)45-41(55)34(25(4)5)47-32(50)19-12-11-18-31-36-30(23-57-31)46-42(56)49-36/h13-14,17,20,24-27,29-31,33-38,51-52H,7-12,15-16,18-19,21-23H2,1-6H3,(H,44,54)(H,45,55)(H,47,50)(H,48,53)(H2,46,49,56)/t26?,29-,30-,31?,33+,34-,35-,36?,37+,38+/m0/s1
InChIKey
MTHTXHFXNFEWTQ-NTEBEAOXSA-N
Compound name
(2R,3R,4R,5S)-5-[[(2S)-2-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-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

815.4979 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.50518 273.8
[M+Na]+ 838.48712 275.2
[M-H]- 814.49062 275.0
[M+NH4]+ 833.53172 276.3
[M+K]+ 854.46106 273.0
[M+H-H2O]+ 798.49516 250.8
[M+HCOO]- 860.49610 276.6
[M+CH3COO]- 874.51175 302.7
[M+Na-2H]- 836.47257 295.1
[M]+ 815.49735 311.9
[M]- 815.49845 311.9
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.