CID 16729736

Schembl13541479

Structural Information

Molecular Formula
C43H67N4O14PS
SMILES
CCOC(=O)[C@H](C(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](C(C)C)C(=O)OCC
InChI
InChI=1S/C43H67N4O14PS/c1-10-56-40(49)38(28(5)6)45-62(52,46-39(29(7)8)41(50)57-11-2)26-60-32-14-12-30(13-15-32)22-35(44-43(51)61-37-25-59-42-34(37)20-21-58-42)36(48)24-47(23-27(3)4)63(53,54)33-18-16-31(55-9)17-19-33/h12-19,27-29,34-39,42,48H,10-11,20-26H2,1-9H3,(H,44,51)(H2,45,46,52)/t34-,35-,36+,37-,38-,39-,42+/m0/s1
InChIKey
JDVJENCSTIUKBL-JQPIEZCCSA-N
Compound name
ethyl (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-ethoxy-3-methyl-1-oxobutan-2-yl]amino]phosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

926.4112 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.41848 289.7
[M+Na]+ 949.40042 292.8
[M-H]- 925.40392 298.6
[M+NH4]+ 944.44502 294.6
[M+K]+ 965.37436 290.6
[M+H-H2O]+ 909.40846 273.0
[M+HCOO]- 971.40940 294.9
[M+CH3COO]- 985.42505 324.4
[M+Na-2H]- 947.38587 316.5
[M]+ 926.41065 323.9
[M]- 926.41175 323.9
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

patents stripe