CID 16729721

(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-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]phenoxy]methyl-hydroxy-phosphoryl]amino]propanoic acid

Structural Information

Molecular Formula
C32H46N3O13PS
SMILES
C[C@@H](C(=O)O)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)O
InChI
InChI=1S/C32H46N3O13PS/c1-20(2)16-35(50(42,43)25-11-9-23(44-4)10-12-25)17-28(36)27(33-32(39)48-29-18-46-31-26(29)13-14-45-31)15-22-5-7-24(8-6-22)47-19-49(40,41)34-21(3)30(37)38/h5-12,20-21,26-29,31,36H,13-19H2,1-4H3,(H,33,39)(H,37,38)(H2,34,40,41)/t21-,26-,27-,28+,29-,31+/m0/s1
InChIKey
CVSHMRMUUAULOF-VEMCWTNPSA-N
Compound name
(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-hydroxyphosphoryl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.2489 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.25618 257.8
[M+Na]+ 766.23812 262.0
[M-H]- 742.24162 263.2
[M+NH4]+ 761.28272 262.0
[M+K]+ 782.21206 262.1
[M+H-H2O]+ 726.24616 242.5
[M+HCOO]- 788.24710 263.1
[M+CH3COO]- 802.26275 285.8
[M+Na-2H]- 764.22357 277.9
[M]+ 743.24835 283.2
[M]- 743.24945 283.2
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.