CID 480361

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro[2,3-b]furan-3-yl-n-((1s,2r)-3-[4-([(2-amino-2-oxoethyl) amino] carbonylamino)-2,2-dimethybutyl][(4-methoxyphenyl) sulfonyl] amino-1-benzyl-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C33H47N5O10S
SMILES
CC(C)(CCNC(=O)NCC(=O)N)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)OC
InChI
InChI=1S/C33H47N5O10S/c1-33(2,14-15-35-31(41)36-18-29(34)40)21-38(49(43,44)24-11-9-23(45-3)10-12-24)19-27(39)26(17-22-7-5-4-6-8-22)37-32(42)48-28-20-47-30-25(28)13-16-46-30/h4-12,25-28,30,39H,13-21H2,1-3H3,(H2,34,40)(H,37,42)(H2,35,36,41)/t25-,26-,27+,28-,30+/m0/s1
InChIKey
PUGHBELUWTVSOX-NEOPOEGOSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.3044 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.31168 263.1
[M+Na]+ 728.29362 266.8
[M-H]- 704.29712 266.1
[M+NH4]+ 723.33822 267.1
[M+K]+ 744.26756 269.6
[M+H-H2O]+ 688.30166 246.9
[M+HCOO]- 750.30260 267.8
[M+CH3COO]- 764.31825 286.0
[M+Na-2H]- 726.27907 286.7
[M]+ 705.30385 294.2
[M]- 705.30495 294.2
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.