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]+ 804.489276 273.0
[M+Na]+ 826.471218 274.3
[M-H]- 802.474724 277.1
[M+NH4]+ 821.515823 275.9
[M+K]+ 842.445158 277.7
[M+H-H2O]+ 786.479260 264.1
[M+HCOO]- 848.480201 276.8
[M+CH3COO]- 862.495851 279.7
[M+Na-2H]- 824.456666 295.3
[M]+ 803.48145142 288.3
[M]- 803.48254858 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.