CID 6321071

Chembl186111

Structural Information

Molecular Formula
C31H43N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCN)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/C31H43N3O10S/c1-20(2)16-34(45(37,38)23-8-9-27-28(15-23)43-19-42-27)17-26(35)25(14-21-4-6-22(7-5-21)39-12-3-11-32)33-31(36)44-29-18-41-30-24(29)10-13-40-30/h4-9,15,20,24-26,29-30,35H,3,10-14,16-19,32H2,1-2H3,(H,33,36)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
SKQAUBWFCCHFTD-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

649.2669 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.27418 246.3
[M+Na]+ 672.25612 242.2
[M-H]- 648.25962 257.7
[M+NH4]+ 667.30072 246.8
[M+K]+ 688.23006 248.4
[M+H-H2O]+ 632.26416 243.9
[M+HCOO]- 694.26510 252.5
[M+CH3COO]- 708.28075 271.3
[M+Na-2H]- 670.24157 275.7
[M]+ 649.26635 283.9
[M]- 649.26745 283.9
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