CID 16729716

Bis-l-phenylalanine, 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
C55H75N4O14PS
SMILES
CCCCOC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(COC2=CC=C(C=C2)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)N[C@@H](CC6=CC=CC=C6)C(=O)OCCCC
InChI
InChI=1S/C55H75N4O14PS/c1-6-8-29-68-52(61)48(33-40-16-12-10-13-17-40)57-74(64,58-49(53(62)69-30-9-7-2)34-41-18-14-11-15-19-41)38-72-44-22-20-42(21-23-44)32-47(56-55(63)73-51-37-71-54-46(51)28-31-70-54)50(60)36-59(35-39(3)4)75(65,66)45-26-24-43(67-5)25-27-45/h10-27,39,46-51,54,60H,6-9,28-38H2,1-5H3,(H,56,63)(H2,57,58,64)/t46-,47-,48-,49-,50+,51-,54+/m0/s1
InChIKey
OFSYTONRTRNTAB-WBPPFMPYSA-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-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1078.4738 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.4811 322.0
[M+Na]+ 1101.4630 328.0
[M-H]- 1077.4665 331.4
[M+NH4]+ 1096.5076 327.7
[M+K]+ 1117.4370 324.0
[M+H-H2O]+ 1061.4711 302.6
[M+HCOO]- 1123.4720 327.2
[M+CH3COO]- 1137.4877 328.7
[M+Na-2H]- 1099.4485 346.7
[M]+ 1078.4733 360.1
[M]- 1078.4743 360.1
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.