CID 73800246

Cyclopassifloic acid c

Structural Information

Molecular Formula
C31H52O7
SMILES
CC(C)C(CCC(C)(C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O)(CO)O
InChI
InChI=1S/C31H52O7/c1-18(2)30(38,17-32)14-12-27(5,37)19-9-10-25(3)20-7-8-21-28(6,24(35)36)22(33)15-23(34)31(21)16-29(20,31)13-11-26(19,25)4/h18-23,32-34,37-38H,7-17H2,1-6H3,(H,35,36)
InChIKey
MXCWXDOOLGFUMA-UHFFFAOYSA-N
Compound name
15-[2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.3713 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.37858 215.6
[M+Na]+ 559.36052 218.8
[M+NH4]+ 554.40512 226.4
[M+K]+ 575.33446 212.5
[M-H]- 535.36402 219.9
[M+Na-2H]- 557.34597 219.4
[M]+ 536.37075 218.9
[M]- 536.37185 218.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.