CID 480312

Schembl1600587

Structural Information

Molecular Formula
C31H42N4O7S
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=CC(=C4)NC
InChI
InChI=1S/C31H42N4O7S/c1-31(2,14-8-15-32)21-35(43(38,39)24-12-7-11-23(18-24)33-3)19-27(36)26(17-22-9-5-4-6-10-22)34-30(37)42-28-20-41-29-25(28)13-16-40-29/h4-7,9-12,18,25-29,33,36H,8,13-14,16-17,19-21H2,1-3H3,(H,34,37)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
JMYXFVJYOPHXRG-WNJKUOTESA-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)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

614.2774 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.28468 254.4
[M+Na]+ 637.26662 254.3
[M-H]- 613.27012 261.2
[M+NH4]+ 632.31122 255.9
[M+K]+ 653.24056 253.2
[M+H-H2O]+ 597.27466 240.8
[M+HCOO]- 659.27560 259.6
[M+CH3COO]- 673.29125 268.3
[M+Na-2H]- 635.25207 252.0
[M]+ 614.27685 253.2
[M]- 614.27795 253.2
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.