CID 128014

Isoannonacin

Structural Information

Molecular Formula
C35H64O7
SMILES
CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O
InChI
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3
InChIKey
DGQPZGGOYKKJLX-UHFFFAOYSA-N
Compound name
5-[6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

596.4652 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.47248 256.8
[M+Na]+ 619.45442 255.9
[M+NH4]+ 614.49902 245.5
[M+K]+ 635.42836 246.7
[M-H]- 595.45792 237.7
[M+Na-2H]- 617.43987 248.1
[M]+ 596.46465 255.4
[M]- 596.46575 255.4
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