CID 56843642

Monensin, 26-(cyclohexylcarbamate), monosodium salt

Structural Information

Molecular Formula
C43H73NO12
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)NC6CCCCC6)O)C)C)C
InChI
InChI=1S/C43H73NO12/c1-10-41(37-25(3)21-32(52-37)34-24(2)20-26(4)43(49,55-34)23-51-39(48)44-30-14-12-11-13-15-30)17-16-33(53-41)40(8)18-19-42(56-40)22-31(45)27(5)36(54-42)28(6)35(50-9)29(7)38(46)47/h24-37,45,49H,10-23H2,1-9H3,(H,44,48)(H,46,47)/t24-,25-,26+,27+,28-,29?,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-/m0/s1
InChIKey
BXUIBHAZUKCZEI-UYCQTTAHSA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(cyclohexylcarbamoyloxymethyl)-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-ethyloxolan-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

795.5133 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.52058 272.3
[M+Na]+ 818.50252 270.6
[M+NH4]+ 813.54712 271.2
[M+K]+ 834.47646 275.3
[M-H]- 794.50602 264.8
[M+Na-2H]- 816.48797 282.2
[M]+ 795.51275 269.8
[M]- 795.51385 269.8
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.