CID 16077067

Schembl13250733

Structural Information

Molecular Formula
C31H38N4O7S
SMILES
CC(C)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)C5=NC=CN=C5
InChI
InChI=1S/C31H38N4O7S/c1-21(2)18-35(43(38,39)24-10-8-23(9-11-24)27-17-32-13-14-33-27)19-28(36)26(16-22-6-4-3-5-7-22)34-31(37)42-29-20-41-30-25(29)12-15-40-30/h3-11,13-14,17,21,25-26,28-30,36H,12,15-16,18-20H2,1-2H3,(H,34,37)/t25-,26-,28+,29-,30+/m0/s1
InChIKey
DRWQSYKYODIHJJ-WWHWENCNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-pyrazin-2-ylphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

610.2461 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.25338 236.7
[M+Na]+ 633.23532 234.5
[M-H]- 609.23882 247.6
[M+NH4]+ 628.27992 236.1
[M+K]+ 649.20926 236.0
[M+H-H2O]+ 593.24336 228.5
[M+HCOO]- 655.24430 243.6
[M+CH3COO]- 669.25995 260.4
[M+Na-2H]- 631.22077 233.9
[M]+ 610.24555 240.9
[M]- 610.24665 240.9
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

patents stripe