CID 480424

Schembl1602389

Structural Information

Molecular Formula
C30H44N4O7S
SMILES
CC(C)(CCCN)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/C30H44N4O7S/c1-30(2,14-6-15-31)20-34(42(37,38)23-11-9-22(32)10-12-23)18-26(35)25(17-21-7-4-3-5-8-21)33-29(36)41-27-19-40-28-24(27)13-16-39-28/h3-5,7-12,24-28,35H,6,13-20,31-32H2,1-2H3,(H,33,36)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
COUSYVOYUMFILP-AJIIGFCHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-amino-2,2-dimethylpentyl)-(4-aminophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

604.2931 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.30038 238.4
[M+Na]+ 627.28232 234.1
[M-H]- 603.28582 246.7
[M+NH4]+ 622.32692 240.2
[M+K]+ 643.25626 236.0
[M+H-H2O]+ 587.29036 231.8
[M+HCOO]- 649.29130 246.8
[M+CH3COO]- 663.30695 265.9
[M+Na-2H]- 625.26777 237.6
[M]+ 604.29255 240.8
[M]- 604.29365 240.8
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