CID 480454

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

Structural Information

Molecular Formula
C31H44N4O9S
SMILES
CC(C)(CCNC(=O)OC)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=CC(=C4)N
InChI
InChI=1S/C31H44N4O9S/c1-31(2,13-14-33-29(37)41-3)20-35(45(39,40)23-11-7-10-22(32)17-23)18-26(36)25(16-21-8-5-4-6-9-21)34-30(38)44-27-19-43-28-24(27)12-15-42-28/h4-11,17,24-28,36H,12-16,18-20,32H2,1-3H3,(H,33,37)(H,34,38)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
KRHYOLGAEDIPNC-AJIIGFCHSA-N
Compound name
methyl N-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(3-aminophenyl)sulfonylamino]-3,3-dimethylbutyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.2829 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.29018 245.6
[M+Na]+ 671.27212 239.9
[M-H]- 647.27562 254.2
[M+NH4]+ 666.31672 245.4
[M+K]+ 687.24606 244.0
[M+H-H2O]+ 631.28016 239.1
[M+HCOO]- 693.28110 253.7
[M+CH3COO]- 707.29675 272.6
[M+Na-2H]- 669.25757 274.9
[M]+ 648.28235 250.4
[M]- 648.28345 250.4
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.