CID 16729818

Bis-l-alanine, 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]amino]phenyl]methyl]phosphinyl]-, ethyl ester

Structural Information

Molecular Formula
C39H60N5O13PS
SMILES
CCOC(=O)[C@H](C)NP(=O)(CC1=CC=C(C=C1)NC[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](C)C(=O)OCC
InChI
InChI=1S/C39H60N5O13PS/c1-8-53-36(46)26(5)42-58(49,43-27(6)37(47)54-9-2)24-28-10-12-29(13-11-28)40-20-33(41-39(48)57-35-23-56-38-32(35)18-19-55-38)34(45)22-44(21-25(3)4)59(50,51)31-16-14-30(52-7)15-17-31/h10-17,25-27,32-35,38,40,45H,8-9,18-24H2,1-7H3,(H,41,48)(H2,42,43,49)/t26-,27-,32-,33-,34+,35-,38+/m0/s1
InChIKey
JWAHTRWWRJVMHC-DUZOLCDASA-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]amino]phenyl]methyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.3646 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.37188 285.1
[M+Na]+ 892.35382 288.2
[M-H]- 868.35732 292.1
[M+NH4]+ 887.39842 289.6
[M+K]+ 908.32776 288.3
[M+H-H2O]+ 852.36186 268.7
[M+HCOO]- 914.36280 289.9
[M+CH3COO]- 928.37845 316.9
[M+Na-2H]- 890.33927 311.1
[M]+ 869.36405 317.1
[M]- 869.36515 317.1
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.