CID 16729710

Bis-.alpha.-aminobutyric acid, 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
C45H71N4O14PS
SMILES
CCCCOC(=O)[C@H](CC)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(=O)OCCCC
InChI
InChI=1S/C45H71N4O14PS/c1-8-12-23-58-42(51)37(10-3)47-64(54,48-38(11-4)43(52)59-24-13-9-2)30-62-34-16-14-32(15-17-34)26-39(46-45(53)63-41-29-61-44-36(41)22-25-60-44)40(50)28-49(27-31(5)6)65(55,56)35-20-18-33(57-7)19-21-35/h14-21,31,36-41,44,50H,8-13,22-30H2,1-7H3,(H,46,53)(H2,47,48,54)/t36-,37-,38-,39-,40+,41-,44+/m0/s1
InChIKey
IEEFGOBDFMWBSI-MWMSLTGDSA-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-oxobutan-2-yl]amino]phosphoryl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.4425 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.44978 298.1
[M+Na]+ 977.43172 301.4
[M-H]- 953.43522 305.3
[M+NH4]+ 972.47632 302.4
[M+K]+ 993.40566 299.3
[M+H-H2O]+ 937.43976 281.4
[M+HCOO]- 999.44070 302.5
[M+CH3COO]- 1013.4564 328.0
[M+Na-2H]- 975.41717 322.8
[M]+ 954.44195 328.1
[M]- 954.44305 328.1
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.