CID 6321074

Chembl189254

Structural Information

Molecular Formula
C33H45N3O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCNC(=O)C)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/C33H45N3O11S/c1-21(2)17-36(48(40,41)25-9-10-29-30(16-25)46-20-45-29)18-28(38)27(35-33(39)47-31-19-44-32-26(31)11-14-43-32)15-23-5-7-24(8-6-23)42-13-4-12-34-22(3)37/h5-10,16,21,26-28,31-32,38H,4,11-15,17-20H2,1-3H3,(H,34,37)(H,35,39)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
GBNBWDWUMKXXKY-OLNQLETPSA-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-acetamidopropoxy)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

0
Patents

691.27747 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.28475 262.6
[M+Na]+ 714.26669 264.9
[M-H]- 690.27019 266.3
[M+NH4]+ 709.31129 266.6
[M+K]+ 730.24063 273.2
[M+H-H2O]+ 674.27473 251.9
[M+HCOO]- 736.27567 267.4
[M+CH3COO]- 750.29132 278.9
[M+Na-2H]- 712.25214 280.6
[M]+ 691.27692 289.3
[M]- 691.27802 289.3
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.