CID 14527067

Cavipetin e isomer 2

Structural Information

Molecular Formula
C29H40O8
SMILES
C/C(=C\CC/C(=C/COC(=O)/C=C/C(=O)O)/C)/CC/C=C(\C)/CC/C=C(\C)/COC(=O)/C(=C/C(=O)O)/C
InChI
InChI=1S/C29H40O8/c1-21(11-7-13-23(3)17-18-36-28(34)16-15-26(30)31)9-6-10-22(2)12-8-14-24(4)20-37-29(35)25(5)19-27(32)33/h10-11,14-17,19H,6-9,12-13,18,20H2,1-5H3,(H,30,31)(H,32,33)/b16-15+,21-11+,22-10+,23-17+,24-14+,25-19+
InChIKey
REHXFQPEMHVKED-QMZNXXBRSA-N
Compound name
(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxyprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.27234 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.27962 222.8
[M+Na]+ 539.26156 226.5
[M+NH4]+ 534.30616 229.3
[M+K]+ 555.23550 226.3
[M-H]- 515.26506 225.3
[M+Na-2H]- 537.24701 229.4
[M]+ 516.27179 224.5
[M]- 516.27289 224.5
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

No patent data available for this compound.