CID 56843751

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

Structural Information

Molecular Formula
C43H66N2O14
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)[N+](=O)[O-])O)C
InChI
InChI=1S/C43H66N2O14/c1-23-18-25(3)43(50,22-54-39(49)44-21-29-10-12-30(13-11-29)45(51)52)58-34(23)32-19-24(2)37(55-32)41(8)15-14-33(56-41)40(7)16-17-42(59-40)20-31(46)26(4)36(57-42)27(5)35(53-9)28(6)38(47)48/h10-13,23-28,31-37,46,50H,14-22H2,1-9H3,(H,44,49)(H,47,48)/t23-,24-,25+,26+,27-,28?,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-/m0/s1
InChIKey
RXXIKJBSHMYUEG-LVCXLFJJSA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-nitrophenyl)methylcarbamoyloxymethyl]oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-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

834.4514 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.45868 270.8
[M+Na]+ 857.44062 271.9
[M-H]- 833.44412 277.4
[M+NH4]+ 852.48522 275.4
[M+K]+ 873.41456 276.5
[M+H-H2O]+ 817.44866 264.1
[M+HCOO]- 879.44960 276.2
[M+CH3COO]- 893.46525 279.1
[M+Na-2H]- 855.42607 303.0
[M]+ 834.45085 300.1
[M]- 834.45195 300.1
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.