CID 480421

Schembl1601743

Structural Information

Molecular Formula
C30H44N4O7S
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)NC
InChI
InChI=1S/C30H44N4O7S/c1-30(2,13-14-31)20-34(42(37,38)23-11-7-10-22(17-23)32-3)18-26(35)25(16-21-8-5-4-6-9-21)33-29(36)41-27-19-40-28-24(27)12-15-39-28/h4-11,17,24-28,32,35H,12-16,18-20,31H2,1-3H3,(H,33,36)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
AKNDAAULYQVZME-AJIIGFCHSA-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-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

604.2931 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.30038 238.6
[M+Na]+ 627.28232 234.2
[M-H]- 603.28582 247.4
[M+NH4]+ 622.32692 240.6
[M+K]+ 643.25626 236.3
[M+H-H2O]+ 587.29036 231.9
[M+HCOO]- 649.29130 247.5
[M+CH3COO]- 663.30695 266.2
[M+Na-2H]- 625.26777 238.6
[M]+ 604.29255 241.8
[M]- 604.29365 241.8
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