CID 480331

Schembl12709362

Structural Information

Molecular Formula
C30H39N3O8S
SMILES
CC(C)(CCC#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)O
InChI
InChI=1S/C30H39N3O8S/c1-30(2,14-6-15-31)20-33(42(37,38)23-11-9-22(34)10-12-23)18-26(35)25(17-21-7-4-3-5-8-21)32-29(36)41-27-19-40-28-24(27)13-16-39-28/h3-5,7-12,24-28,34-35H,6,13-14,16-20H2,1-2H3,(H,32,36)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
PBHFMQGZAHHFGZ-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-cyano-2,2-dimethylbutyl)-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

601.2458 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.25308 250.0
[M+Na]+ 624.23502 250.6
[M-H]- 600.23852 256.1
[M+NH4]+ 619.27962 251.6
[M+K]+ 640.20896 249.5
[M+H-H2O]+ 584.24306 237.2
[M+HCOO]- 646.24400 253.7
[M+CH3COO]- 660.25965 261.3
[M+Na-2H]- 622.22047 247.3
[M]+ 601.24525 248.9
[M]- 601.24635 248.9
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.