CID 56843646

Monensin, 26-(phenylcarbamate), monosodium salt

Structural Information

Molecular Formula
C43H67NO12
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=CC=C6)O)C
InChI
InChI=1S/C43H67NO12/c1-24-19-26(3)43(49,23-51-39(48)44-22-30-13-11-10-12-14-30)55-34(24)32-20-25(2)37(52-32)41(8)16-15-33(53-41)40(7)17-18-42(56-40)21-31(45)27(4)36(54-42)28(5)35(50-9)29(6)38(46)47/h10-14,24-29,31-37,45,49H,15-23H2,1-9H3,(H,44,48)(H,46,47)/t24-,25-,26+,27+,28-,29?,31-,32+,33+,34-,35+,36-,37+,40-,41-,42+,43-/m0/s1
InChIKey
AGGBDRVCHVHCBA-UYCQTTAHSA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-(benzylcarbamoyloxymethyl)-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

789.4663 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.473576 270.6
[M+Na]+ 812.455518 271.9
[M-H]- 788.459024 274.7
[M+NH4]+ 807.500123 273.6
[M+K]+ 828.429458 275.4
[M+H-H2O]+ 772.463560 261.8
[M+HCOO]- 834.464501 274.5
[M+CH3COO]- 848.480151 277.4
[M+Na-2H]- 810.440966 292.8
[M]+ 789.46575142 285.9
[M]- 789.46684858 285.9
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.