CID 480398

Schembl12709848

Structural Information

Molecular Formula
C33H46N2O9S
SMILES
CC(=O)CCCC(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/C33H46N2O9S/c1-23(36)9-8-17-33(2,3)22-35(45(39,40)26-14-12-25(41-4)13-15-26)20-29(37)28(19-24-10-6-5-7-11-24)34-32(38)44-30-21-43-31-27(30)16-18-42-31/h5-7,10-15,27-31,37H,8-9,16-22H2,1-4H3,(H,34,38)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
JHEMWWCAMLXFOY-XVEIJSAGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(2,2-dimethyl-6-oxoheptyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

646.2924 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.29968 251.3
[M+Na]+ 669.28162 246.7
[M-H]- 645.28512 260.4
[M+NH4]+ 664.32622 252.1
[M+K]+ 685.25556 250.0
[M+H-H2O]+ 629.28966 245.4
[M+HCOO]- 691.29060 257.5
[M+CH3COO]- 705.30625 268.6
[M+Na-2H]- 667.26707 248.8
[M]+ 646.29185 259.3
[M]- 646.29295 259.3
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