CID 480422

Schembl5113776

Structural Information

Molecular Formula
C29H42N4O7S
SMILES
CC(C)(CCN)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/C29H42N4O7S/c1-29(2,12-13-30)19-33(41(36,37)22-10-6-9-21(31)16-22)17-25(34)24(15-20-7-4-3-5-8-20)32-28(35)40-26-18-39-27-23(26)11-14-38-27/h3-10,16,23-27,34H,11-15,17-19,30-31H2,1-2H3,(H,32,35)/t23-,24-,25+,26-,27+/m0/s1
InChIKey
JZPFEYGQWYDHRH-UIPNDDLNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-amino-2,2-dimethylbutyl)-(3-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

590.2774 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.28468 234.5
[M+Na]+ 613.26662 230.6
[M-H]- 589.27012 243.0
[M+NH4]+ 608.31122 236.8
[M+K]+ 629.24056 232.6
[M+H-H2O]+ 573.27466 228.0
[M+HCOO]- 635.27560 243.2
[M+CH3COO]- 649.29125 263.2
[M+Na-2H]- 611.25207 234.0
[M]+ 590.27685 236.5
[M]- 590.27795 236.5
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

patents stripe