CID 480447

Arylsulfonamide 15

Structural Information

Molecular Formula
C35H49N3O11S
SMILES
CC(C)(CCCCCNC(=O)OC)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)OCO5
InChI
InChI=1S/C35H49N3O11S/c1-35(2,15-8-5-9-16-36-33(40)44-3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-4-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h4,6-7,10-13,19,26-28,31-32,39H,5,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
MYJGXUUIJCQYTH-OLNQLETPSA-N
Compound name
methyl N-[7-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-6,6-dimethylheptyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

719.3088 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.31608 267.0
[M+Na]+ 742.29802 269.7
[M-H]- 718.30152 270.2
[M+NH4]+ 737.34262 270.7
[M+K]+ 758.27196 277.3
[M+H-H2O]+ 702.30606 255.6
[M+HCOO]- 764.30700 271.5
[M+CH3COO]- 778.32265 281.6
[M+Na-2H]- 740.28347 283.6
[M]+ 719.30825 291.4
[M]- 719.30935 291.4
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