CID 16729816

Schembl13537843

Structural Information

Molecular Formula
C33H50N3O11PS
SMILES
CCOP(=O)(CC1=CC=C(C=C1)NC[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC
InChI
InChI=1S/C33H50N3O11PS/c1-6-45-48(39,46-7-2)22-24-8-10-25(11-9-24)34-18-29(35-33(38)47-31-21-44-32-28(31)16-17-43-32)30(37)20-36(19-23(3)4)49(40,41)27-14-12-26(42-5)13-15-27/h8-15,23,28-32,34,37H,6-7,16-22H2,1-5H3,(H,35,38)/t28-,29-,30+,31-,32+/m0/s1
InChIKey
GWPYBOREOMHARY-FXSYQQGGSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(diethoxyphosphorylmethyl)anilino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

727.29034 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.29762 261.7
[M+Na]+ 750.27956 267.3
[M-H]- 726.28306 265.8
[M+NH4]+ 745.32416 265.8
[M+K]+ 766.25350 266.2
[M+H-H2O]+ 710.28760 251.1
[M+HCOO]- 772.28854 266.9
[M+CH3COO]- 786.30419 286.1
[M+Na-2H]- 748.26501 279.9
[M]+ 727.28979 284.9
[M]- 727.29089 284.9
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