CID 16729708

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]-, butyl ester

Structural Information

Molecular Formula
C43H67N4O14PS
SMILES
CCCCOC(=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)OCCCC
InChI
InChI=1S/C43H67N4O14PS/c1-8-10-21-56-40(49)30(5)45-62(52,46-31(6)41(50)57-22-11-9-2)28-60-34-14-12-32(13-15-34)24-37(44-43(51)61-39-27-59-42-36(39)20-23-58-42)38(48)26-47(25-29(3)4)63(53,54)35-18-16-33(55-7)17-19-35/h12-19,29-31,36-39,42,48H,8-11,20-28H2,1-7H3,(H,44,51)(H2,45,46,52)/t30-,31-,36-,37-,38+,39-,42+/m0/s1
InChIKey
XBXJCZBJNSGCTF-KCWZCDGXSA-N
Compound name
butyl (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-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.4112 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.41848 292.4
[M+Na]+ 949.40042 295.7
[M-H]- 925.40392 299.6
[M+NH4]+ 944.44502 296.7
[M+K]+ 965.37436 293.9
[M+H-H2O]+ 909.40846 275.9
[M+HCOO]- 971.40940 297.0
[M+CH3COO]- 985.42505 323.2
[M+Na-2H]- 947.38587 317.0
[M]+ 926.41065 322.4
[M]- 926.41175 322.4
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.