CID 6320573

Chembl193925

Structural Information

Molecular Formula
C30H40N4O8S
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(O5)N(C)C
InChI
InChI=1S/C30H40N4O8S/c1-19(2)16-34(43(37,38)21-10-11-23-26(15-21)41-29(31-23)33(3)4)17-25(35)24(14-20-8-6-5-7-9-20)32-30(36)42-27-18-40-28-22(27)12-13-39-28/h5-11,15,19,22,24-25,27-28,35H,12-14,16-18H2,1-4H3,(H,32,36)/t22-,24-,25+,27-,28+/m0/s1
InChIKey
YTQIYSKRIPWEKT-RQPPUJIYSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-(dimethylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.2567 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.26398 242.2
[M+Na]+ 639.24592 240.9
[M-H]- 615.24942 255.2
[M+NH4]+ 634.29052 245.3
[M+K]+ 655.21986 246.3
[M+H-H2O]+ 599.25396 238.2
[M+HCOO]- 661.25490 251.9
[M+CH3COO]- 675.27055 268.1
[M+Na-2H]- 637.23137 239.6
[M]+ 616.25615 252.3
[M]- 616.25725 252.3
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

No patent data available for this compound.