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]+ 804.489276 272.0
[M+Na]+ 826.471218 273.6
[M-H]- 802.474724 276.4
[M+NH4]+ 821.515823 275.2
[M+K]+ 842.445158 276.6
[M+H-H2O]+ 786.479260 263.6
[M+HCOO]- 848.480201 276.0
[M+CH3COO]- 862.495851 279.0
[M+Na-2H]- 824.456666 294.9
[M]+ 803.48145142 287.9
[M]- 803.48254858 287.9
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

No patent data available for this compound.