CID 509615

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl (1s,2r)-1-benzyl-3-[[(2-{[2-(dimethylnitroryl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl](isobutyl)amino]-2-hydroxypropylcarbamate

Structural Information

Molecular Formula
C32H45N5O8S2
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)NCC[N+](C)(C)[O-]
InChI
InChI=1S/C32H45N5O8S2/c1-21(2)18-36(47(41,42)23-10-11-25-29(17-23)46-31(34-25)33-13-14-37(3,4)40)19-27(38)26(16-22-8-6-5-7-9-22)35-32(39)45-28-20-44-30-24(28)12-15-43-30/h5-11,17,21,24,26-28,30,38H,12-16,18-20H2,1-4H3,(H,33,34)(H,35,39)/t24-,26-,27+,28-,30+/m0/s1
InChIKey
MEFOGVISIBPOIN-JMLJTDODSA-N
Compound name
2-[[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]amino]-N,N-dimethylethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.27094 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.27822 248.6
[M+Na]+ 714.26016 243.1
[M-H]- 690.26366 257.6
[M+NH4]+ 709.30476 248.8
[M+K]+ 730.23410 241.2
[M+H-H2O]+ 674.26820 248.9
[M+HCOO]- 736.26914 252.9
[M+CH3COO]- 750.28479 268.5
[M+Na-2H]- 712.24561 255.0
[M]+ 691.27039 253.1
[M]- 691.27149 253.1
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.