CID 85270250

3-(2,8,13,14,17,18-hexahydroxytriacontyl)-5-methyl-2(5h)-furanone

Structural Information

Molecular Formula
C35H66O8
SMILES
CCCCCCCCCCCCC(C(CCC(C(CCCCC(CCCCCC(CC1=CC(OC1=O)C)O)O)O)O)O)O
InChI
InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3
InChIKey
IRCFRVYGUCFTPA-UHFFFAOYSA-N
Compound name
4-(2,8,13,14,17,18-hexahydroxytriacontyl)-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

614.47577 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.48305 253.5
[M+Na]+ 637.46499 253.5
[M+NH4]+ 632.50959 253.3
[M+K]+ 653.43893 253.1
[M-H]- 613.46849 245.9
[M+Na-2H]- 635.45044 253.7
[M]+ 614.47522 250.9
[M]- 614.47632 250.9
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