CID 472702

Bdbm9278

Structural Information

Molecular Formula
C29H40N2O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2CCCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(34,35)23-13-11-22(36-3)12-14-23)18-26(32)25(16-21-8-5-4-6-9-21)30-29(33)39-27-19-38-28-24(27)10-7-15-37-28/h4-6,8-9,11-14,20,24-28,32H,7,10,15-19H2,1-3H3,(H,30,33)/t24-,25+,26-,27-,28+/m1/s1
InChIKey
LDJWKKOBSVJUAX-QLHPUIKHSA-N
Compound name
[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

576.25055 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.25783 233.3
[M+Na]+ 599.23977 229.8
[M-H]- 575.24327 242.0
[M+NH4]+ 594.28437 235.0
[M+K]+ 615.21371 232.2
[M+H-H2O]+ 559.24781 225.2
[M+HCOO]- 621.24875 239.7
[M+CH3COO]- 635.26440 256.6
[M+Na-2H]- 597.22522 231.2
[M]+ 576.25000 237.5
[M]- 576.25110 237.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe