CID 480692

Schembl12710548

Structural Information

Molecular Formula
C40H49N5O10S
SMILES
CC(C)(CCCCN=C(NC#N)OC1=CC=CC=C1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C40H49N5O10S/c1-40(2,18-9-10-19-42-38(43-26-41)54-29-13-7-4-8-14-29)25-45(56(48,49)30-15-16-34-35(22-30)53-27-52-34)23-33(46)32(21-28-11-5-3-6-12-28)44-39(47)55-36-24-51-37-31(36)17-20-50-37/h3-8,11-16,22,31-33,36-37,46H,9-10,17-21,23-25,27H2,1-2H3,(H,42,43)(H,44,47)/t31-,32-,33+,36-,37+/m0/s1
InChIKey
OOSGOZARUOSOOC-TXNICTPDSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

791.32 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.32728 297.7
[M+Na]+ 814.30922 300.0
[M-H]- 790.31272 295.9
[M+NH4]+ 809.35382 299.9
[M+K]+ 830.28316 306.0
[M+H-H2O]+ 774.31726 284.1
[M+HCOO]- 836.31820 300.0
[M+CH3COO]- 850.33385 301.9
[M+Na-2H]- 812.29467 313.1
[M]+ 791.31945 324.7
[M]- 791.32055 324.7
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