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]+ 804.48928 273.3
[M+Na]+ 826.47122 274.5
[M-H]- 802.47472 278.3
[M+NH4]+ 821.51582 276.5
[M+K]+ 842.44516 277.6
[M+H-H2O]+ 786.47926 264.1
[M+HCOO]- 848.48020 277.3
[M+CH3COO]- 862.49585 280.2
[M+Na-2H]- 824.45667 296.4
[M]+ 803.48145 290.8
[M]- 803.48255 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.