CID 130056

Annonin vi

Structural Information

Molecular Formula
C37H66O7
SMILES
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3
InChIKey
MBABCNBNDNGODA-UHFFFAOYSA-N
Compound name
4-[2,13-dihydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

78
References

21704
Patents

622.48083 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.48811 268.3
[M+Na]+ 645.47005 261.3
[M-H]- 621.47355 271.7
[M+NH4]+ 640.51465 268.6
[M+K]+ 661.44399 259.2
[M+H-H2O]+ 605.47809 262.6
[M+HCOO]- 667.47903 272.2
[M+CH3COO]- 681.49468 260.8
[M+Na-2H]- 643.45550 251.5
[M]+ 622.48028 273.1
[M]- 622.48138 273.1
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