CID 509749

Schembl13480153

Structural Information

Molecular Formula
C30H41N5O7S2
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)NCCN
InChI
InChI=1S/C30H41N5O7S2/c1-19(2)16-35(44(38,39)21-8-9-23-27(15-21)43-29(33-23)32-12-11-31)17-25(36)24(14-20-6-4-3-5-7-20)34-30(37)42-26-18-41-28-22(26)10-13-40-28/h3-9,15,19,22,24-26,28,36H,10-14,16-18,31H2,1-2H3,(H,32,33)(H,34,37)/t22-,24-,25+,26-,28+/m0/s1
InChIKey
PVNNQFPDKHSVJZ-FKAUUQQGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-(2-aminoethylamino)-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

2
Patents

647.24475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.25203 241.2
[M+Na]+ 670.23397 239.1
[M-H]- 646.23747 250.6
[M+NH4]+ 665.27857 243.9
[M+K]+ 686.20791 241.2
[M+H-H2O]+ 630.24201 237.6
[M+HCOO]- 692.24295 247.1
[M+CH3COO]- 706.25860 270.2
[M+Na-2H]- 668.21942 241.3
[M]+ 647.24420 248.3
[M]- 647.24530 248.3
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