CID 509620

(3rs,3asr,6ars)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-3-[({2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl}sulfonyl)(2-pyridinylmethyl)amino]-1-benzyl-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C33H37N5O8S2
SMILES
CC(=O)N(C)C1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=N3)C[C@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O
InChI
InChI=1S/C33H37N5O8S2/c1-21(39)37(2)32-35-26-12-11-24(17-30(26)47-32)48(42,43)38(18-23-10-6-7-14-34-23)19-28(40)27(16-22-8-4-3-5-9-22)36-33(41)46-29-20-45-31-25(29)13-15-44-31/h3-12,14,17,25,27-29,31,40H,13,15-16,18-20H2,1-2H3,(H,36,41)/t25-,27-,28+,29-,31+/m0/s1
InChIKey
QXOWOMCRWGOITD-WCKDLAHTSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-[acetyl(methyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(pyridin-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.2084 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.21568 247.6
[M+Na]+ 718.19762 246.4
[M-H]- 694.20112 261.3
[M+NH4]+ 713.24222 247.7
[M+K]+ 734.17156 250.2
[M+H-H2O]+ 678.20566 244.0
[M+HCOO]- 740.20660 253.5
[M+CH3COO]- 754.22225 275.6
[M+Na-2H]- 716.18307 248.0
[M]+ 695.20785 257.0
[M]- 695.20895 257.0
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.