CID 15955312

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2s,4s)-1-benzyl-2-hydroxy-4-[[(2s)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C39H53N5O7S
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
InChI
InChI=1S/C39H53N5O7S/c1-24(2)34(43-38(47)44(5)21-29-23-52-36(41-29)25(3)4)35(46)40-28(18-26-12-8-6-9-13-26)20-32(45)31(19-27-14-10-7-11-15-27)42-39(48)51-33-22-50-37-30(33)16-17-49-37/h6-15,23-25,28,30-34,37,45H,16-22H2,1-5H3,(H,40,46)(H,42,48)(H,43,47)/t28-,30-,31-,32-,33-,34-,37+/m0/s1
InChIKey
BGCVEBSRXIZXOI-QUXNNCBASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.3666 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.37388 271.6
[M+Na]+ 758.35582 261.7
[M-H]- 734.35932 282.7
[M+NH4]+ 753.40042 268.3
[M+K]+ 774.32976 266.7
[M+H-H2O]+ 718.36386 265.4
[M+HCOO]- 780.36480 276.5
[M+CH3COO]- 794.38045 290.7
[M+Na-2H]- 756.34127 292.9
[M]+ 735.36605 314.5
[M]- 735.36715 314.5
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.