CID 5480809

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

Structural Information

Molecular Formula
C37H60N6O6S
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)CCCCC3C4[C@H](CS3)NC(=O)N4)O)O)C(C)C
InChI
InChI=1S/C37H60N6O6S/c1-5-23(4)31(36(48)39-20-25-15-11-12-18-38-25)42-35(47)30(22(2)3)34(46)33(45)26(19-24-13-7-6-8-14-24)40-29(44)17-10-9-16-28-32-27(21-50-28)41-37(49)43-32/h11-12,15,18,22-24,26-28,30-34,45-46H,5-10,13-14,16-17,19-21H2,1-4H3,(H,39,48)(H,40,44)(H,42,47)(H2,41,43,49)/t23?,26-,27-,28?,30+,31-,32?,33+,34+/m0/s1
InChIKey
HXCJIRVPODLVIG-CBVSXNOXSA-N
Compound name
(2R,3R,4R,5S)-5-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-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

716.4295 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.43678 255.3
[M+Na]+ 739.41872 258.8
[M-H]- 715.42222 252.6
[M+NH4]+ 734.46332 248.7
[M+K]+ 755.39266 241.9
[M+H-H2O]+ 699.42676 248.6
[M+HCOO]- 761.42770 259.0
[M+CH3COO]- 775.44335 281.4
[M+Na-2H]- 737.40417 272.8
[M]+ 716.42895 288.0
[M]- 716.43005 288.0
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.