CID 509608

Chembl436082

Structural Information

Molecular Formula
C34H47N5O7S2
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)NCCN6CCCC6
InChI
InChI=1S/C34H47N5O7S2/c1-23(2)20-39(48(42,43)25-10-11-27-31(19-25)47-33(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)46-30-22-45-32-26(30)12-17-44-32/h3-5,8-11,19,23,26,28-30,32,40H,6-7,12-18,20-22H2,1-2H3,(H,35,36)(H,37,41)/t26-,28-,29+,30-,32+/m0/s1
InChIKey
ZCNACGKIKDEZFC-OFGMPYHFSA-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-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

701.2917 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.29898 247.9
[M+Na]+ 724.28092 244.7
[M-H]- 700.28442 260.1
[M+NH4]+ 719.32552 249.7
[M+K]+ 740.25486 248.1
[M+H-H2O]+ 684.28896 246.6
[M+HCOO]- 746.28990 251.5
[M+CH3COO]- 760.30555 274.6
[M+Na-2H]- 722.26637 244.4
[M]+ 701.29115 255.0
[M]- 701.29225 255.0
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

patents stripe