CID 3058898

Antibiotic x 14667a sodium salt

Structural Information

Molecular Formula
C44H69NO12
SMILES
CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C(C(C)C(=O)O)OC)C)O)C)C)C)(COC(=O)NCCC6=CC=CC=C6)O)C
InChI
InChI=1S/C44H69NO12/c1-25-21-27(3)44(50,24-52-40(49)45-20-16-31-13-11-10-12-14-31)56-35(25)33-22-26(2)38(53-33)42(8)17-15-34(54-42)41(7)18-19-43(57-41)23-32(46)28(4)37(55-43)29(5)36(51-9)30(6)39(47)48/h10-14,25-30,32-38,46,50H,15-24H2,1-9H3,(H,45,49)(H,47,48)
InChIKey
BMTPRPLWWXOKLI-UHFFFAOYSA-N
Compound name
4-[7-hydroxy-2-[5-[5-[6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)oxan-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

803.482 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.48928 273.0
[M+Na]+ 826.47122 274.3
[M-H]- 802.47472 277.1
[M+NH4]+ 821.51582 275.9
[M+K]+ 842.44516 277.7
[M+H-H2O]+ 786.47926 264.1
[M+HCOO]- 848.48020 276.8
[M+CH3COO]- 862.49585 279.7
[M+Na-2H]- 824.45667 295.3
[M]+ 803.48145 288.3
[M]- 803.48255 288.3
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.