CID 6321082

Chembl365435

Structural Information

Molecular Formula
C33H46N4O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCNC(=O)N(C)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/C33H46N4O11S/c1-21(2)17-37(49(41,42)24-9-10-28-29(16-24)47-20-46-28)18-27(38)26(35-33(40)48-30-19-45-31-25(30)11-13-44-31)15-22-5-7-23(8-6-22)43-14-12-34-32(39)36(3)4/h5-10,16,21,25-27,30-31,38H,11-15,17-20H2,1-4H3,(H,34,39)(H,35,40)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
DMYVLMNGDKXZKR-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-(dimethylcarbamoylamino)ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.2884 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.29568 267.0
[M+Na]+ 729.27762 268.8
[M-H]- 705.28112 271.4
[M+NH4]+ 724.32222 271.3
[M+K]+ 745.25156 277.5
[M+H-H2O]+ 689.28566 256.0
[M+HCOO]- 751.28660 271.9
[M+CH3COO]- 765.30225 286.2
[M+Na-2H]- 727.26307 287.6
[M]+ 706.28785 297.5
[M]- 706.28895 297.5
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.