CID 480480

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-([(4-aminophenyl)sulfonyl] {6-[(dimethylamino)carbonylamino]-2,2-dimethylhexyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C34H51N5O8S
SMILES
CC(C)(CCCCNC(=O)N(C)C)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=CC=C(C=C4)N
InChI
InChI=1S/C34H51N5O8S/c1-34(2,17-8-9-18-36-32(41)38(3)4)23-39(48(43,44)26-14-12-25(35)13-15-26)21-29(40)28(20-24-10-6-5-7-11-24)37-33(42)47-30-22-46-31-27(30)16-19-45-31/h5-7,10-15,27-31,40H,8-9,16-23,35H2,1-4H3,(H,36,41)(H,37,42)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
DRAPPTUSXCWGRA-XVEIJSAGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[6-(dimethylcarbamoylamino)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.3458 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.35308 258.3
[M+Na]+ 712.33502 250.7
[M-H]- 688.33852 267.5
[M+NH4]+ 707.37962 256.8
[M+K]+ 728.30896 255.3
[M+H-H2O]+ 672.34306 251.1
[M+HCOO]- 734.34400 266.6
[M+CH3COO]- 748.35965 286.4
[M+Na-2H]- 710.32047 288.6
[M]+ 689.34525 298.0
[M]- 689.34635 298.0
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.