CID 480355

Schembl1601802

Structural Information

Molecular Formula
C36H52N4O11S
SMILES
CCOC(=O)CNC(=O)NCCCC(C)(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)OC
InChI
InChI=1S/C36H52N4O11S/c1-5-48-32(42)21-38-34(43)37-18-9-17-36(2,3)24-40(52(45,46)27-14-12-26(47-4)13-15-27)22-30(41)29(20-25-10-7-6-8-11-25)39-35(44)51-31-23-50-33-28(31)16-19-49-33/h6-8,10-15,28-31,33,41H,5,9,16-24H2,1-4H3,(H,39,44)(H2,37,38,43)/t28-,29-,30+,31-,33+/m0/s1
InChIKey
WEQKMBIPHNAKMG-XMOLDCRASA-N
Compound name
ethyl 2-[[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-4,4-dimethylpentyl]carbamoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

748.3353 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.34258 268.3
[M+Na]+ 771.32452 272.3
[M-H]- 747.32802 271.7
[M+NH4]+ 766.36912 272.2
[M+K]+ 787.29846 272.9
[M+H-H2O]+ 731.33256 252.2
[M+HCOO]- 793.33350 272.9
[M+CH3COO]- 807.34915 290.3
[M+Na-2H]- 769.30997 290.4
[M]+ 748.33475 297.3
[M]- 748.33585 297.3
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