CID 16729712

Bis-glycine, n-[[[4-[(2s,3r)-2-[[[[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-3-hydroxy-4-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]butyl]phenoxy]methyl]phosphinyl]-, butyl ester

Structural Information

Molecular Formula
C41H63N4O14PS
SMILES
CCCCOC(=O)CNP(=O)(COC1=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)NCC(=O)OCCCC
InChI
InChI=1S/C41H63N4O14PS/c1-6-8-19-54-38(47)23-42-60(50,43-24-39(48)55-20-9-7-2)28-58-32-12-10-30(11-13-32)22-35(44-41(49)59-37-27-57-40-34(37)18-21-56-40)36(46)26-45(25-29(3)4)61(51,52)33-16-14-31(53-5)15-17-33/h10-17,29,34-37,40,46H,6-9,18-28H2,1-5H3,(H,44,49)(H2,42,43,50)/t34-,35-,36+,37-,40+/m0/s1
InChIKey
HSXHTRSXFYQEES-IQZSPXQOSA-N
Compound name
butyl 2-[[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-[(2-butoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.3799 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.38718 289.5
[M+Na]+ 921.36912 293.0
[M-H]- 897.37262 295.0
[M+NH4]+ 916.41372 293.3
[M+K]+ 937.34306 291.9
[M+H-H2O]+ 881.37716 273.4
[M+HCOO]- 943.37810 293.6
[M+CH3COO]- 957.39375 317.2
[M+Na-2H]- 919.35457 311.6
[M]+ 898.37935 315.2
[M]- 898.38045 315.2
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

No patent data available for this compound.