CID 56843708

Monensin, 26-((4-methylphenyl)carbamate), monosodium salt

Structural Information

Molecular Formula
C44H69NO12
SMILES
C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H](C(C)C(=O)O)OC)C)O)C)C)C)(COC(=O)NCC6=CC=C(C=C6)C)O)C
InChI
InChI=1S/C44H69NO12/c1-24-11-13-31(14-12-24)22-45-40(49)52-23-44(50)27(4)19-25(2)35(56-44)33-20-26(3)38(53-33)42(9)16-15-34(54-42)41(8)17-18-43(57-41)21-32(46)28(5)37(55-43)29(6)36(51-10)30(7)39(47)48/h11-14,25-30,32-38,46,50H,15-23H2,1-10H3,(H,45,49)(H,47,48)/t25-,26-,27+,28+,29-,30?,32-,33+,34+,35-,36+,37-,38+,41-,42-,43+,44-/m0/s1
InChIKey
WPMVTTLNDMKOSG-HCYFNSCLSA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-methylphenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.482 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.48928 271.3
[M+Na]+ 826.47122 270.2
[M+NH4]+ 821.51582 270.7
[M+K]+ 842.44516 274.8
[M-H]- 802.47472 264.5
[M+Na-2H]- 824.45667 281.7
[M]+ 803.48145 269.3
[M]- 803.48255 269.3
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.