CID 480363

Schembl12709658

Structural Information

Molecular Formula
C34H49N3O9S
SMILES
CC1(OCCO1)CCC(C)(C)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=CC=CC(=C5)NC
InChI
InChI=1S/C34H49N3O9S/c1-33(2,14-15-34(3)44-17-18-45-34)23-37(47(40,41)26-12-8-11-25(20-26)35-4)21-29(38)28(19-24-9-6-5-7-10-24)36-32(39)46-30-22-43-31-27(30)13-16-42-31/h5-12,20,27-31,35,38H,13-19,21-23H2,1-4H3,(H,36,39)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
XYZIFVNWVJSOSO-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-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

675.319 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.32628 250.1
[M+Na]+ 698.30822 245.2
[M-H]- 674.31172 263.3
[M+NH4]+ 693.35282 250.6
[M+K]+ 714.28216 251.3
[M+H-H2O]+ 658.31626 248.0
[M+HCOO]- 720.31720 255.8
[M+CH3COO]- 734.33285 273.7
[M+Na-2H]- 696.29367 277.1
[M]+ 675.31845 256.6
[M]- 675.31955 256.6
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