CID 14680590

Murisolin (threo, trans, threo)

Structural Information

Molecular Formula
C35H64O6
SMILES
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O
InChI
InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3
InChIKey
PYNFAPLXMQHUNR-UHFFFAOYSA-N
Compound name
4-[2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

580.4703 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.47758 260.9
[M+Na]+ 603.45952 255.2
[M-H]- 579.46302 260.4
[M+NH4]+ 598.50412 262.8
[M+K]+ 619.43346 251.4
[M+H-H2O]+ 563.46756 253.2
[M+HCOO]- 625.46850 267.0
[M+CH3COO]- 639.48415 254.8
[M+Na-2H]- 601.44497 246.3
[M]+ 580.46975 267.2
[M]- 580.47085 267.2
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