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 256.4
[M+Na]+ 750.43992 254.8
[M+NH4]+ 745.48452 255.3
[M+K]+ 766.41386 259.3
[M-H]- 726.44342 248.6
[M+Na-2H]- 748.42537 265.8
[M]+ 727.45015 253.7
[M]- 727.45125 253.7
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.