CID 480403

Schembl1601627

Structural Information

Molecular Formula
C33H48N4O9S
SMILES
CC(C)(CCCNC(=O)OC)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/C33H48N4O9S/c1-33(2,15-9-16-35-31(39)43-4)22-37(47(41,42)25-13-8-12-24(19-25)34-3)20-28(38)27(18-23-10-6-5-7-11-23)36-32(40)46-29-21-45-30-26(29)14-17-44-30/h5-8,10-13,19,26-30,34,38H,9,14-18,20-22H2,1-4H3,(H,35,39)(H,36,40)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
RQYCKHTWSHGAPR-FVYAUOJASA-N
Compound name
methyl N-[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]-[3-(methylamino)phenyl]sulfonylamino]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

676.3142 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.32148 253.5
[M+Na]+ 699.30342 246.8
[M-H]- 675.30692 262.2
[M+NH4]+ 694.34802 252.4
[M+K]+ 715.27736 250.9
[M+H-H2O]+ 659.31146 246.7
[M+HCOO]- 721.31240 261.5
[M+CH3COO]- 735.32805 278.3
[M+Na-2H]- 697.28887 280.7
[M]+ 676.31365 259.8
[M]- 676.31475 259.8
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