CID 56843712

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

Structural Information

Molecular Formula
C43H66INO12
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)I)O)C
InChI
InChI=1S/C43H66INO12/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
BDMDWSKWDJICST-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-6-[(4-iodophenyl)methylcarbamoyloxymethyl]-3,5-dimethyloxan-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

915.363 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.37028 279.6
[M+Na]+ 938.35222 278.4
[M+NH4]+ 933.39682 278.9
[M+K]+ 954.32616 282.5
[M-H]- 914.35572 273.2
[M+Na-2H]- 936.33767 289.0
[M]+ 915.36245 277.6
[M]- 915.36355 277.6
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.