CID 3053530

20-deoxynarasin

Structural Information

Molecular Formula
C43H72O10
SMILES
CCC(C1C(CC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CCC4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)C)C)O)C)C)C(=O)O
InChI
InChI=1S/C43H72O10/c1-12-31(35(45)28(8)34(44)29(9)36-24(4)22-25(5)37(50-36)32(13-2)39(46)47)38-26(6)23-27(7)43(51-38)18-15-17-42(53-43)21-20-40(11,52-42)33-16-19-41(48,14-3)30(10)49-33/h15,18,24-34,36-38,44,48H,12-14,16-17,19-23H2,1-11H3,(H,46,47)
InChIKey
DIUFDFNALWNSNW-UHFFFAOYSA-N
Compound name
2-[6-[6-[3-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

748.5126 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.51988 267.5
[M+Na]+ 771.50182 265.2
[M+NH4]+ 766.54642 266.1
[M+K]+ 787.47576 270.5
[M-H]- 747.50532 259.7
[M+Na-2H]- 769.48727 283.4
[M]+ 748.51205 264.6
[M]- 748.51315 264.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe