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 271.7
[M+Na]+ 826.47122 270.9
[M+NH4]+ 821.51582 271.4
[M+K]+ 842.44516 275.2
[M-H]- 802.47472 265.2
[M+Na-2H]- 824.45667 282.6
[M]+ 803.48145 270.0
[M]- 803.48255 270.0
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.