CID 16729820

Schembl14440065

Structural Information

Molecular Formula
C34H52N3O11PS
SMILES
CCOP(=O)(CC1=CC=C(C=C1)N(C)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/C34H52N3O11PS/c1-7-46-49(40,47-8-2)23-25-9-11-26(12-10-25)36(5)20-30(35-34(39)48-32-22-45-33-29(32)17-18-44-33)31(38)21-37(19-24(3)4)50(41,42)28-15-13-27(43-6)14-16-28/h9-16,24,29-33,38H,7-8,17-23H2,1-6H3,(H,35,39)/t29-,30-,31+,32-,33+/m0/s1
InChIKey
LJSCNJICBWIVME-NKVOBILMSA-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)-N-methylanilino]-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

5
Patents

741.306 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.31328 263.0
[M+Na]+ 764.29522 268.8
[M-H]- 740.29872 268.2
[M+NH4]+ 759.33982 267.5
[M+K]+ 780.26916 266.6
[M+H-H2O]+ 724.30326 255.7
[M+HCOO]- 786.30420 268.5
[M+CH3COO]- 800.31985 291.2
[M+Na-2H]- 762.28067 282.5
[M]+ 741.30545 288.8
[M]- 741.30655 288.8
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