CID 71312360

Monensin decyl ester

Structural Information

Molecular Formula
C46H82O11
SMILES
CCCCCCCCCCOC(=O)[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@@H]([C@H](CC2(O1)CC[C@@](O2)(C)[C@H]3CC[C@@](O3)(CC)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C)O)C)OC
InChI
InChI=1S/C46H82O11/c1-11-13-14-15-16-17-18-19-24-52-42(49)34(8)39(51-10)33(7)40-32(6)35(48)27-45(55-40)23-22-43(9,57-45)37-20-21-44(12-2,54-37)41-30(4)26-36(53-41)38-29(3)25-31(5)46(50,28-47)56-38/h29-41,47-48,50H,11-28H2,1-10H3/t29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41+,43-,44-,45?,46-/m0/s1
InChIKey
JNPTWXLIOHMQFI-YXGKGMKQSA-N
Compound name
decyl (2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

810.5857 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.59298 267.9
[M+Na]+ 833.57492 269.1
[M-H]- 809.57842 270.6
[M+NH4]+ 828.61952 270.2
[M+K]+ 849.54886 271.3
[M+H-H2O]+ 793.58296 260.6
[M+HCOO]- 855.58390 271.2
[M+CH3COO]- 869.59955 295.6
[M+Na-2H]- 831.56037 289.3
[M]+ 810.58515 276.4
[M]- 810.58625 276.4
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

patents stripe