CID 480693

Schembl12710576

Structural Information

Molecular Formula
C41H51N5O10S
SMILES
CC(C)(CCCCCN=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/C41H51N5O10S/c1-41(2,19-10-5-11-20-43-39(44-27-42)55-30-14-8-4-9-15-30)26-46(57(49,50)31-16-17-35-36(23-31)54-28-53-35)24-34(47)33(22-29-12-6-3-7-13-29)45-40(48)56-37-25-52-38-32(37)18-21-51-38/h3-4,6-9,12-17,23,32-34,37-38,47H,5,10-11,18-22,24-26,28H2,1-2H3,(H,43,44)(H,45,48)/t32-,33-,34+,37-,38+/m0/s1
InChIKey
UZWXYRYWRDRVBF-LZJGKGRYSA-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-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

805.3357 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.34298 300.0
[M+Na]+ 828.32492 302.3
[M-H]- 804.32842 298.2
[M+NH4]+ 823.36952 302.3
[M+K]+ 844.29886 308.2
[M+H-H2O]+ 788.33296 286.4
[M+HCOO]- 850.33390 302.3
[M+CH3COO]- 864.34955 304.2
[M+Na-2H]- 826.31037 315.5
[M]+ 805.33515 327.1
[M]- 805.33625 327.1
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