CID 3075955

Kijimicin sodium salt

Structural Information

Molecular Formula
C36H62O11
SMILES
CC1CC(OC1C2(CCC(O2)C3CCC4(O3)C(C(C(C(O4)C(C)C(C(C)C(=O)O)OC)C)OC)C)C)C5(C(CC(O5)(C)C(C)O)C)O
InChI
InChI=1S/C36H62O11/c1-18-16-27(36(40)19(2)17-34(9,47-36)24(7)37)43-31(18)33(8)14-12-25(44-33)26-13-15-35(45-26)23(6)30(42-11)21(4)29(46-35)20(3)28(41-10)22(5)32(38)39/h18-31,37,40H,12-17H2,1-11H3,(H,38,39)
InChIKey
LMRUWMMBMFKQJA-UHFFFAOYSA-N
Compound name
4-[2-[5-[5-[2-hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.4292 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.43648 239.8
[M+Na]+ 693.41842 241.1
[M-H]- 669.42192 244.7
[M+NH4]+ 688.46302 243.0
[M+K]+ 709.39236 248.0
[M+H-H2O]+ 653.42646 233.2
[M+HCOO]- 715.42740 244.5
[M+CH3COO]- 729.44305 270.9
[M+Na-2H]- 691.40387 257.9
[M]+ 670.42865 249.1
[M]- 670.42975 249.1
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.