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]+ 790.47358 269.1
[M+Na]+ 812.45552 268.0
[M+NH4]+ 807.50012 268.4
[M+K]+ 828.42946 272.5
[M-H]- 788.45902 262.2
[M+Na-2H]- 810.44097 279.3
[M]+ 789.46575 267.0
[M]- 789.46685 267.0
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.