CID 3060960

Antibiotic x 14667b sodium salt

Structural Information

Molecular Formula
C45H71NO12
SMILES
CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(COC(=O)NCCC6=CC=CC=C6)O)C)C)C
InChI
InChI=1S/C45H71NO12/c1-10-43(18-16-35(55-43)42(8)19-20-44(58-42)24-33(47)29(5)38(56-44)30(6)37(52-9)31(7)40(48)49)39-27(3)23-34(54-39)36-26(2)22-28(4)45(51,57-36)25-53-41(50)46-21-17-32-14-12-11-13-15-32/h11-15,26-31,33-39,47,51H,10,16-25H2,1-9H3,(H,46,50)(H,48,49)
InChIKey
YCQYVMAXZSDMGK-UHFFFAOYSA-N
Compound name
4-[2-[5-ethyl-5-[5-[6-hydroxy-3,5-dimethyl-6-(2-phenylethylcarbamoyloxymethyl)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

817.4976 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.50488 274.7
[M+Na]+ 840.48682 273.6
[M+NH4]+ 835.53142 274.1
[M+K]+ 856.46076 277.8
[M-H]- 816.49032 267.9
[M+Na-2H]- 838.47227 284.8
[M]+ 817.49705 272.7
[M]- 817.49815 272.7
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.