CID 16729714

Bis-l-leucine, 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
C49H79N4O14PS
SMILES
CCCCOC(=O)[C@H](CC(C)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](CC(C)C)C(=O)OCCCC
InChI
InChI=1S/C49H79N4O14PS/c1-10-12-23-62-46(55)42(26-33(3)4)51-68(58,52-43(27-34(5)6)47(56)63-24-13-11-2)32-66-38-16-14-36(15-17-38)28-41(50-49(57)67-45-31-65-48-40(45)22-25-64-48)44(54)30-53(29-35(7)8)69(59,60)39-20-18-37(61-9)19-21-39/h14-21,33-35,40-45,48,54H,10-13,22-32H2,1-9H3,(H,50,57)(H2,51,52,58)/t40-,41-,42-,43-,44+,45-,48+/m0/s1
InChIKey
VGEROMQJHGCGHS-JKEGCNFKSA-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-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1010.5051 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.5124 306.4
[M+Na]+ 1033.4943 309.5
[M-H]- 1009.4978 315.4
[M+NH4]+ 1028.5389 311.2
[M+K]+ 1049.4683 306.5
[M+H-H2O]+ 993.50236 289.2
[M+HCOO]- 1055.5033 311.1
[M+CH3COO]- 1069.5190 338.1
[M+Na-2H]- 1031.4798 333.7
[M]+ 1010.5046 340.5
[M]- 1010.5056 340.5
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.