CID 16729817

Schembl13537850

Structural Information

Molecular Formula
C43H54N3O11PS
SMILES
CC(C)CN(C[C@H]([C@H](CNC1=CC=C(C=C1)CP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C43H54N3O11PS/c1-31(2)25-46(59(50,51)37-20-18-36(52-3)19-21-37)26-40(47)39(45-43(48)57-41-29-54-42-38(41)22-23-53-42)24-44-35-16-14-34(15-17-35)30-58(49,55-27-32-10-6-4-7-11-32)56-28-33-12-8-5-9-13-33/h4-21,31,38-42,44,47H,22-30H2,1-3H3,(H,45,48)/t38-,39-,40+,41-,42+/m0/s1
InChIKey
OLFYXGGRXCQVNN-SOMYYVRNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethyl]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

7
Patents

851.32166 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.32894 286.8
[M+Na]+ 874.31088 295.1
[M-H]- 850.31438 293.2
[M+NH4]+ 869.35548 292.4
[M+K]+ 890.28482 292.0
[M+H-H2O]+ 834.31892 269.2
[M+HCOO]- 896.31986 292.8
[M+CH3COO]- 910.33551 304.5
[M+Na-2H]- 872.29633 305.2
[M]+ 851.32111 318.8
[M]- 851.32221 318.8
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