CID 480336

Schembl1600983

Structural Information

Molecular Formula
C33H43N3O9S
SMILES
CC(C)(CCCC#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=CC5=C(C=C4)OCCO5
InChI
InChI=1S/C33H43N3O9S/c1-33(2,13-6-7-14-34)22-36(46(39,40)24-10-11-28-29(19-24)42-17-16-41-28)20-27(37)26(18-23-8-4-3-5-9-23)35-32(38)45-30-21-44-31-25(30)12-15-43-31/h3-5,8-11,19,25-27,30-31,37H,6-7,12-13,15-18,20-22H2,1-2H3,(H,35,38)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
YVIYVPQLPFCJQD-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

657.272 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.27928 254.4
[M+Na]+ 680.26122 254.5
[M-H]- 656.26472 261.9
[M+NH4]+ 675.30582 252.9
[M+K]+ 696.23516 254.8
[M+H-H2O]+ 640.26926 242.8
[M+HCOO]- 702.27020 254.7
[M+CH3COO]- 716.28585 272.4
[M+Na-2H]- 678.24667 253.5
[M]+ 657.27145 254.6
[M]- 657.27255 254.6
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