CID 16729962

Bis-l-alanine, n-[[[4-[[[(2r,3s)-3-[[[[(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-2-hydroxy-4-(4-aminophenyl)butyl](2-methylpropyl)amino]sulfonyl]phenoxy]methyl]phosphinyl]-, butyl ester

Structural Information

Molecular Formula
C42H66N5O13PS
SMILES
CCCCOC(=O)[C@H](C)NP(=O)(COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=C(C=C2)N)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)N[C@@H](C)C(=O)OCCCC
InChI
InChI=1S/C42H66N5O13PS/c1-7-9-20-55-39(49)29(5)45-61(52,46-30(6)40(50)56-21-10-8-2)27-59-33-15-17-34(18-16-33)62(53,54)47(24-28(3)4)25-37(48)36(23-31-11-13-32(43)14-12-31)44-42(51)60-38-26-58-41-35(38)19-22-57-41/h11-18,28-30,35-38,41,48H,7-10,19-27,43H2,1-6H3,(H,44,51)(H2,45,46,52)/t29-,30-,35-,36-,37+,38-,41+/m0/s1
InChIKey
CLCGIFHDTIWSJM-MJLXNTBZSA-N
Compound name
butyl (2S)-2-[[[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-(4-aminophenyl)-2-hydroxybutyl]-(2-methylpropyl)sulfamoyl]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

911.41156 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.41884 294.0
[M+Na]+ 934.40078 297.1
[M-H]- 910.40428 300.9
[M+NH4]+ 929.44538 298.4
[M+K]+ 950.37472 297.1
[M+H-H2O]+ 894.40882 277.2
[M+HCOO]- 956.40976 298.5
[M+CH3COO]- 970.42541 324.1
[M+Na-2H]- 932.38623 320.2
[M]+ 911.41101 325.9
[M]- 911.41211 325.9
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.