CID 56843588

Monensin, 26-(methylcarbamate), monosodium salt

Structural Information

Molecular Formula
C38H65NO12
SMILES
CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H](C(C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(COC(=O)NC)O)C)C)C
InChI
InChI=1S/C38H65NO12/c1-11-36(32-21(3)17-27(47-32)29-20(2)16-22(4)38(44,50-29)19-46-34(43)39-9)13-12-28(48-36)35(8)14-15-37(51-35)18-26(40)23(5)31(49-37)24(6)30(45-10)25(7)33(41)42/h20-32,40,44H,11-19H2,1-10H3,(H,39,43)(H,41,42)/t20-,21-,22+,23+,24-,25?,26-,27+,28+,29-,30+,31-,32+,35-,36-,37+,38-/m0/s1
InChIKey
ITUOHMCFSUWWML-IZJMCLLJSA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(methylcarbamoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-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

727.4507 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.45798 255.2
[M+Na]+ 750.43992 255.2
[M-H]- 726.44342 258.2
[M+NH4]+ 745.48452 257.5
[M+K]+ 766.41386 259.8
[M+H-H2O]+ 710.44796 248.0
[M+HCOO]- 772.44890 258.7
[M+CH3COO]- 786.46455 262.1
[M+Na-2H]- 748.42537 277.7
[M]+ 727.45015 265.9
[M]- 727.45125 265.9
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.