CID 16729827

Schembl13538352

Structural Information

Molecular Formula
C36H54N3O11PS
SMILES
CCOP(=O)(CC1=CC2=C(CN(CC2)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)C=C1)OCC
InChI
InChI=1S/C36H54N3O11PS/c1-6-48-51(42,49-7-2)24-26-8-9-28-20-38(16-14-27(28)18-26)21-32(37-36(41)50-34-23-47-35-31(34)15-17-46-35)33(40)22-39(19-25(3)4)52(43,44)30-12-10-29(45-5)11-13-30/h8-13,18,25,31-35,40H,6-7,14-17,19-24H2,1-5H3,(H,37,41)/t31-,32-,33+,34-,35+/m0/s1
InChIKey
VZLDIBOKBRMEFI-PYWJFMQWSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[6-(diethoxyphosphorylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-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

767.32166 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.32894 265.8
[M+Na]+ 790.31088 271.0
[M-H]- 766.31438 268.0
[M+NH4]+ 785.35548 269.1
[M+K]+ 806.28482 268.3
[M+H-H2O]+ 750.31892 250.7
[M+HCOO]- 812.31986 270.1
[M+CH3COO]- 826.33551 291.6
[M+Na-2H]- 788.29633 279.6
[M]+ 767.32111 286.6
[M]- 767.32221 286.6
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