CID 509676

Schembl13480010

Structural Information

Molecular Formula
C31H39N5O8S2
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)N6CCNC6=O
InChI
InChI=1S/C31H39N5O8S2/c1-19(2)16-35(46(40,41)21-8-9-23-27(15-21)45-30(33-23)36-12-11-32-29(36)38)17-25(37)24(14-20-6-4-3-5-7-20)34-31(39)44-26-18-43-28-22(26)10-13-42-28/h3-9,15,19,22,24-26,28,37H,10-14,16-18H2,1-2H3,(H,32,38)(H,34,39)/t22-,24-,25+,26-,28+/m0/s1
InChIKey
BJZPFMFOYUQDTR-FKAUUQQGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-oxoimidazolidin-1-yl)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

673.224 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.23128 240.2
[M+Na]+ 696.21322 239.3
[M-H]- 672.21672 251.5
[M+NH4]+ 691.25782 241.6
[M+K]+ 712.18716 242.6
[M+H-H2O]+ 656.22126 240.0
[M+HCOO]- 718.22220 241.7
[M+CH3COO]- 732.23785 265.7
[M+Na-2H]- 694.19867 235.8
[M]+ 673.22345 247.0
[M]- 673.22455 247.0
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