CID 56843644

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

Structural Information

Molecular Formula
C49H71NO13
SMILES
CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H](C(C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(COC(=O)NC6=CC=C(C=C6)OC7=CC=CC=C7)O)C)C)C
InChI
InChI=1S/C49H71NO13/c1-10-47(21-20-39(60-47)46(8)22-23-48(63-46)26-37(51)31(5)42(61-48)32(6)41(56-9)33(7)44(52)53)43-29(3)25-38(59-43)40-28(2)24-30(4)49(55,62-40)27-57-45(54)50-34-16-18-36(19-17-34)58-35-14-12-11-13-15-35/h11-19,28-33,37-43,51,55H,10,20-27H2,1-9H3,(H,50,54)(H,52,53)/t28-,29-,30+,31+,32-,33?,37-,38+,39+,40-,41+,42-,43+,46-,47-,48+,49-/m0/s1
InChIKey
BOAJWTSSFJEHHI-HSKMMSFISA-N
Compound name
(3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-[(4-phenoxyphenyl)carbamoyloxymethyl]oxan-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-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.49255 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.49983 287.6
[M+Na]+ 904.48177 290.2
[M-H]- 880.48527 293.0
[M+NH4]+ 899.52637 291.3
[M+K]+ 920.45571 292.1
[M+H-H2O]+ 864.48981 277.7
[M+HCOO]- 926.49075 291.8
[M+CH3COO]- 940.50640 294.3
[M+Na-2H]- 902.46722 310.0
[M]+ 881.49200 307.2
[M]- 881.49310 307.2
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.