CID 480420

Schembl1603190

Structural Information

Molecular Formula
C33H47N3O9S
SMILES
CC(C)(CCCCCN)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)OCO5
InChI
InChI=1S/C33H47N3O9S/c1-33(2,14-7-4-8-15-34)21-36(46(39,40)24-11-12-28-29(18-24)44-22-43-28)19-27(37)26(17-23-9-5-3-6-10-23)35-32(38)45-30-20-42-31-25(30)13-16-41-31/h3,5-6,9-12,18,25-27,30-31,37H,4,7-8,13-17,19-22,34H2,1-2H3,(H,35,38)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
HDXOQUAWWVDJSD-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(7-amino-2,2-dimethylheptyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

661.3033 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.31058 249.2
[M+Na]+ 684.29252 244.4
[M-H]- 660.29602 260.0
[M+NH4]+ 679.33712 249.3
[M+K]+ 700.26646 249.7
[M+H-H2O]+ 644.30056 246.9
[M+HCOO]- 706.30150 254.3
[M+CH3COO]- 720.31715 272.4
[M+Na-2H]- 682.27797 277.7
[M]+ 661.30275 256.5
[M]- 661.30385 256.5
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

No patent data available for this compound.