CID 16729711

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]-, ethyl ester

Structural Information

Molecular Formula
C37H55N4O14PS
SMILES
CCOC(=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)OCC
InChI
InChI=1S/C37H55N4O14PS/c1-6-50-34(43)19-38-56(46,39-20-35(44)51-7-2)24-54-28-10-8-26(9-11-28)18-31(40-37(45)55-33-23-53-36-30(33)16-17-52-36)32(42)22-41(21-25(3)4)57(47,48)29-14-12-27(49-5)13-15-29/h8-15,25,30-33,36,42H,6-7,16-24H2,1-5H3,(H,40,45)(H2,38,39,46)/t30-,31-,32+,33-,36+/m0/s1
InChIKey
YNYZMLPDKJWGAS-SPAFBDMYSA-N
Compound name
ethyl 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-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.3173 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.32458 277.8
[M+Na]+ 865.30652 281.3
[M-H]- 841.31002 283.3
[M+NH4]+ 860.35112 281.7
[M+K]+ 881.28046 280.8
[M+H-H2O]+ 825.31456 262.1
[M+HCOO]- 887.31550 282.3
[M+CH3COO]- 901.33115 307.4
[M+Na-2H]- 863.29197 299.6
[M]+ 842.31675 303.5
[M]- 842.31785 303.5
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.