CID 16729734

Chembl3219306

Structural Information

Molecular Formula
C33H49N2O11PS
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C[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/C33H49N2O11PS/c1-6-44-47(38,45-7-2)22-25-10-8-24(9-11-25)18-29(34-33(37)46-31-21-43-32-28(31)16-17-42-32)30(36)20-35(19-23(3)4)48(39,40)27-14-12-26(41-5)13-15-27/h8-15,23,28-32,36H,6-7,16-22H2,1-5H3,(H,34,37)/t28-,29-,30+,31-,32+/m0/s1
InChIKey
COAWNVSGZTYTKL-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)phenyl]-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

7
Patents

712.2795 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.28678 259.4
[M+Na]+ 735.26872 253.0
[M-H]- 711.27222 267.2
[M+NH4]+ 730.31332 257.7
[M+K]+ 751.24266 259.1
[M+H-H2O]+ 695.27676 250.9
[M+HCOO]- 757.27770 270.9
[M+CH3COO]- 771.29335 280.6
[M+Na-2H]- 733.25417 255.7
[M]+ 712.27895 270.1
[M]- 712.28005 270.1
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