CID 16077019

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[4-[2-[3-(dimethylamino)propylamino]thiazol-4-yl]phenyl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C35H49N5O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)C5=CSC(=N5)NCCCN(C)C
InChI
InChI=1S/C35H49N5O7S2/c1-24(2)20-40(49(43,44)27-13-11-26(12-14-27)30-23-48-34(37-30)36-16-8-17-39(3)4)21-31(41)29(19-25-9-6-5-7-10-25)38-35(42)47-32-22-46-33-28(32)15-18-45-33/h5-7,9-14,23-24,28-29,31-33,41H,8,15-22H2,1-4H3,(H,36,37)(H,38,42)/t28-,29-,31+,32-,33+/m0/s1
InChIKey
WXQDDDBNYDGEBD-MZORVMMASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

715.3073 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.31458 261.1
[M+Na]+ 738.29652 256.1
[M-H]- 714.30002 273.6
[M+NH4]+ 733.34112 260.6
[M+K]+ 754.27046 259.1
[M+H-H2O]+ 698.30456 256.2
[M+HCOO]- 760.30550 266.7
[M+CH3COO]- 774.32115 284.6
[M+Na-2H]- 736.28197 258.1
[M]+ 715.30675 268.9
[M]- 715.30785 268.9
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

patents stripe