CID 509672

(7s)-hexahydro-1h-furo[2,3-b][1,4]oxazin-7-yl (1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{[2-(1-pyrrolidinyl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propylcarbamate

Structural Information

Molecular Formula
C34H48N6O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2NCCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NCCN6CCCC6
InChI
InChI=1S/C34H48N6O7S2/c1-23(2)20-40(49(43,44)25-10-11-26-30(19-25)48-33(37-26)36-12-16-39-14-6-7-15-39)21-28(41)27(18-24-8-4-3-5-9-24)38-34(42)47-29-22-46-32-31(29)35-13-17-45-32/h3-5,8-11,19,23,27-29,31-32,35,41H,6-7,12-18,20-22H2,1-2H3,(H,36,37)(H,38,42)/t27-,28+,29?,31?,32?/m0/s1
InChIKey
ZKQHCEXCYXYJLM-TZFSCBKJSA-N
Compound name
2,3,4a,6,7,7a-hexahydro-1H-furo[2,3-b][1,4]oxazin-7-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

0
References

0
Patents

716.3026 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.30988 242.5
[M+Na]+ 739.29182 237.9
[M-H]- 715.29532 250.9
[M+NH4]+ 734.33642 239.5
[M+K]+ 755.26576 239.8
[M+H-H2O]+ 699.29986 239.1
[M+HCOO]- 761.30080 241.3
[M+CH3COO]- 775.31645 276.6
[M+Na-2H]- 737.27727 262.9
[M]+ 716.30205 245.9
[M]- 716.30315 245.9
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.