CID 509600

(3rs,3asr,6ars)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-3-[({2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(isobutyl)amino]-1-benzyl-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C31H40N4O8S2
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=CC5=C(C=C4)N=C(S5)N(C)C(=O)C
InChI
InChI=1S/C31H40N4O8S2/c1-19(2)16-35(45(39,40)22-10-11-24-28(15-22)44-30(32-24)34(4)20(3)36)17-26(37)25(14-21-8-6-5-7-9-21)33-31(38)43-27-18-42-29-23(27)12-13-41-29/h5-11,15,19,23,25-27,29,37H,12-14,16-18H2,1-4H3,(H,33,38)/t23-,25-,26+,27-,29+/m0/s1
InChIKey
FMNXAWFJFOYLBV-OPUPNEDUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.22876 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.23604 250.1
[M+Na]+ 683.21798 248.0
[M-H]- 659.22148 261.4
[M+NH4]+ 678.26258 253.1
[M+K]+ 699.19192 252.3
[M+H-H2O]+ 643.22602 247.3
[M+HCOO]- 705.22696 254.9
[M+CH3COO]- 719.24261 272.4
[M+Na-2H]- 681.20343 248.2
[M]+ 660.22821 260.2
[M]- 660.22931 260.2
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.