CID 49768542

[(3'as,5'r,6'ar)-spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan]-5'-yl]oxymethyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C32H44N2O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCO[C@@H]2C[C@H]3[C@@H](C2)OCC34OCCO4)O)S(=O)(=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C32H44N2O10S/c1-22(2)18-34(45(37,38)26-11-9-24(39-3)10-12-26)19-29(35)28(15-23-7-5-4-6-8-23)33-31(36)42-21-41-25-16-27-30(17-25)40-20-32(27)43-13-14-44-32/h4-12,22,25,27-30,35H,13-21H2,1-3H3,(H,33,36)/t25-,27+,28+,29-,30-/m1/s1
InChIKey
NTSNINZFPCCFEN-AARHSHDHSA-N
Compound name
[(3'aS,5'R,6'aR)-spiro[1,3-dioxolane-2,3'-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan]-5'-yl]oxymethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.27167 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.27895 245.1
[M+Na]+ 671.26089 241.3
[M-H]- 647.26439 257.3
[M+NH4]+ 666.30549 248.5
[M+K]+ 687.23483 247.1
[M+H-H2O]+ 631.26893 242.5
[M+HCOO]- 693.26987 251.7
[M+CH3COO]- 707.28552 265.3
[M+Na-2H]- 669.24634 242.8
[M]+ 648.27112 253.2
[M]- 648.27222 253.2
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.