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 245.4
[M+Na]+ 830.44612 244.6
[M+NH4]+ 825.49072 245.2
[M+K]+ 846.42006 250.7
[M-H]- 806.44962 238.9
[M+Na-2H]- 828.43157 257.8
[M]+ 807.45635 243.5
[M]- 807.45745 243.5
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.