CID 16729713

Bis-l-leucine, 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
C45H71N4O14PS
SMILES
CCOC(=O)[C@H](CC(C)C)NP(=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)N[C@@H](CC(C)C)C(=O)OCC
InChI
InChI=1S/C45H71N4O14PS/c1-10-58-42(51)38(22-29(3)4)47-64(54,48-39(23-30(5)6)43(52)59-11-2)28-62-34-14-12-32(13-15-34)24-37(46-45(53)63-41-27-61-44-36(41)20-21-60-44)40(50)26-49(25-31(7)8)65(55,56)35-18-16-33(57-9)17-19-35/h12-19,29-31,36-41,44,50H,10-11,20-28H2,1-9H3,(H,46,53)(H2,47,48,54)/t36-,37-,38-,39-,40+,41-,44+/m0/s1
InChIKey
XPEZNRTXHZEAMH-MWMSLTGDSA-N
Compound name
ethyl (2S)-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-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.4425 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.44978 295.3
[M+Na]+ 977.43172 298.4
[M-H]- 953.43522 304.2
[M+NH4]+ 972.47632 300.2
[M+K]+ 993.40566 295.9
[M+H-H2O]+ 937.43976 278.4
[M+HCOO]- 999.44070 300.3
[M+CH3COO]- 1013.4564 329.0
[M+Na-2H]- 975.41717 322.3
[M]+ 954.44195 329.5
[M]- 954.44305 329.5
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.