CID 509742

Schembl13480146

Structural Information

Molecular Formula
C32H37N5O8S3
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)C6=CN=CS6
InChI
InChI=1S/C32H37N5O8S3/c1-19(2)15-37(48(41,42)21-8-9-23-27(13-21)47-31(34-23)36-29(39)28-14-33-18-46-28)16-25(38)24(12-20-6-4-3-5-7-20)35-32(40)45-26-17-44-30-22(26)10-11-43-30/h3-9,13-14,18-19,22,24-26,30,38H,10-12,15-17H2,1-2H3,(H,35,40)(H,34,36,39)/t22-,24-,25+,26-,30+/m0/s1
InChIKey
WVANLLBSRXMZSF-LIYUXILZSA-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-(1,3-thiazole-5-carbonylamino)-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

715.1804 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.18768 249.0
[M+Na]+ 738.16962 248.5
[M-H]- 714.17312 261.4
[M+NH4]+ 733.21422 250.7
[M+K]+ 754.14356 252.0
[M+H-H2O]+ 698.17766 250.0
[M+HCOO]- 760.17860 251.0
[M+CH3COO]- 774.19425 272.6
[M+Na-2H]- 736.15507 255.7
[M]+ 715.17985 258.1
[M]- 715.18095 258.1
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