CID 480479

Isopropyl n-[6-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-(4-aminophenyl)sulfonyl-amino]-5,5-dimethyl-hexyl]carbamate

Structural Information

Molecular Formula
C35H52N4O9S
SMILES
CC(C)OC(=O)NCCCCC(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/C35H52N4O9S/c1-24(2)47-33(41)37-18-9-8-17-35(3,4)23-39(49(43,44)27-14-12-26(36)13-15-27)21-30(40)29(20-25-10-6-5-7-11-25)38-34(42)48-31-22-46-32-28(31)16-19-45-32/h5-7,10-15,24,28-32,40H,8-9,16-23,36H2,1-4H3,(H,37,41)(H,38,42)/t28-,29-,30+,31-,32+/m0/s1
InChIKey
GAQHMKNWSAININ-FXSYQQGGSA-N
Compound name
propan-2-yl N-[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-aminophenyl)sulfonylamino]-5,5-dimethylhexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.3455 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.35278 261.3
[M+Na]+ 727.33472 253.3
[M-H]- 703.33822 269.1
[M+NH4]+ 722.37932 258.6
[M+K]+ 743.30866 257.8
[M+H-H2O]+ 687.34276 254.6
[M+HCOO]- 749.34370 267.1
[M+CH3COO]- 763.35935 284.2
[M+Na-2H]- 725.32017 286.4
[M]+ 704.34495 295.1
[M]- 704.34605 295.1
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.