CID 56843590

Monensin, 26-((1-phenylethyl)carbamate), monosodium salt, (26(r))-

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)NC(C)C6=CC=CC=C6)O)C
InChI
InChI=1S/C44H69NO12/c1-24-20-26(3)44(50,23-52-40(49)45-30(7)31-14-12-11-13-15-31)56-35(24)33-21-25(2)38(53-33)42(9)17-16-34(54-42)41(8)18-19-43(57-41)22-32(46)27(4)37(55-43)28(5)36(51-10)29(6)39(47)48/h11-15,24-30,32-38,46,50H,16-23H2,1-10H3,(H,45,49)(H,47,48)/t24-,25-,26+,27+,28-,29?,30?,32-,33+,34+,35-,36+,37-,38+,41-,42-,43+,44+/m0/s1
InChIKey
FSOIOJXOAUWQOX-WMHLNLFYSA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5-dimethyl-6-(1-phenylethylcarbamoyloxymethyl)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 273.3
[M+Na]+ 826.471218 274.5
[M-H]- 802.474724 278.3
[M+NH4]+ 821.515823 276.5
[M+K]+ 842.445158 277.6
[M+H-H2O]+ 786.479260 264.1
[M+HCOO]- 848.480201 277.3
[M+CH3COO]- 862.495851 280.2
[M+Na-2H]- 824.456666 296.4
[M]+ 803.48145142 290.8
[M]- 803.48254858 290.8
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.