CID 56843710

Monensin, 26-((4-fluorophenyl)carbamate), monosodium salt

Structural Information

Molecular Formula
C43H66FNO12
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)NCC6=CC=C(C=C6)F)O)C
InChI
InChI=1S/C43H66FNO12/c1-23-18-25(3)43(50,22-52-39(49)45-21-29-10-12-30(44)13-11-29)56-34(23)32-19-24(2)37(53-32)41(8)15-14-33(54-41)40(7)16-17-42(57-40)20-31(46)26(4)36(55-42)27(5)35(51-9)28(6)38(47)48/h10-13,23-28,31-37,46,50H,14-22H2,1-9H3,(H,45,49)(H,47,48)/t23-,24-,25+,26+,27-,28?,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-/m0/s1
InChIKey
BGQVHYGNMDSODG-LVCXLFJJSA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-[(4-fluorophenyl)methylcarbamoyloxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-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

807.4569 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.46418 273.1
[M+Na]+ 830.44612 274.7
[M-H]- 806.44962 277.5
[M+NH4]+ 825.49072 276.3
[M+K]+ 846.42006 277.7
[M+H-H2O]+ 790.45416 264.6
[M+HCOO]- 852.45510 277.1
[M+CH3COO]- 866.47075 280.0
[M+Na-2H]- 828.43157 295.8
[M]+ 807.45635 288.8
[M]- 807.45745 288.8
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.