CID 509595

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

Structural Information

Molecular Formula
C32H43N5O8S2
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)NC(=O)CN(C)C
InChI
InChI=1S/C32H43N5O8S2/c1-20(2)16-37(47(41,42)22-10-11-24-28(15-22)46-31(33-24)35-29(39)18-36(3)4)17-26(38)25(14-21-8-6-5-7-9-21)34-32(40)45-27-19-44-30-23(27)12-13-43-30/h5-11,15,20,23,25-27,30,38H,12-14,16-19H2,1-4H3,(H,34,40)(H,33,35,39)/t23-,25+,26-,27-,30+/m1/s1
InChIKey
CJFKQGMQMJLKHX-XYZDHQQISA-N
Compound name
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[[2-(dimethylamino)acetyl]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

689.2553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.26258 253.9
[M+Na]+ 712.24452 250.2
[M-H]- 688.24802 264.7
[M+NH4]+ 707.28912 255.3
[M+K]+ 728.21846 254.7
[M+H-H2O]+ 672.25256 250.5
[M+HCOO]- 734.25350 259.3
[M+CH3COO]- 748.26915 280.1
[M+Na-2H]- 710.22997 271.2
[M]+ 689.25475 263.5
[M]- 689.25585 263.5
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.