CID 16729707

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]phenoxy]methyl]phosphinyl]-, ethyl ester

Structural Information

Molecular Formula
C39H59N4O14PS
SMILES
CCOC(=O)[C@H](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](C)C(=O)OCC
InChI
InChI=1S/C39H59N4O14PS/c1-8-52-36(45)26(5)41-58(48,42-27(6)37(46)53-9-2)24-56-30-12-10-28(11-13-30)20-33(40-39(47)57-35-23-55-38-32(35)18-19-54-38)34(44)22-43(21-25(3)4)59(49,50)31-16-14-29(51-7)15-17-31/h10-17,25-27,32-35,38,44H,8-9,18-24H2,1-7H3,(H,40,47)(H2,41,42,48)/t26-,27-,32-,33-,34+,35-,38+/m0/s1
InChIKey
ZJKZPKQNXRWRSA-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]phenoxy]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

870.34863 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.35591 281.0
[M+Na]+ 893.33785 284.2
[M-H]- 869.34135 288.2
[M+NH4]+ 888.38245 285.4
[M+K]+ 909.31179 283.0
[M+H-H2O]+ 853.34589 264.8
[M+HCOO]- 915.34683 285.9
[M+CH3COO]- 929.36248 313.6
[M+Na-2H]- 891.32330 305.2
[M]+ 870.34808 311.0
[M]- 870.34918 311.0
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.