CID 6320574

Chembl195292

Structural Information

Molecular Formula
C34H47N5O8S
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)NCCN6CCCC6
InChI
InChI=1S/C34H47N5O8S/c1-23(2)20-39(48(42,43)25-10-11-27-30(19-25)46-33(36-27)35-13-16-38-14-6-7-15-38)21-29(40)28(18-24-8-4-3-5-9-24)37-34(41)47-31-22-45-32-26(31)12-17-44-32/h3-5,8-11,19,23,26,28-29,31-32,40H,6-7,12-18,20-22H2,1-2H3,(H,35,36)(H,37,41)/t26-,28-,29+,31-,32+/m0/s1
InChIKey
WCTFVDBKGWDBED-DNGPENNUSA-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-pyrrolidin-1-ylethylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.3145 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.32178 245.5
[M+Na]+ 708.30372 241.2
[M-H]- 684.30722 258.9
[M+NH4]+ 703.34832 245.5
[M+K]+ 724.27766 246.3
[M+H-H2O]+ 668.31176 243.0
[M+HCOO]- 730.31270 252.2
[M+CH3COO]- 744.32835 274.9
[M+Na-2H]- 706.28917 262.3
[M]+ 685.31395 252.4
[M]- 685.31505 252.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.