CID 512742

Benzoyloxy-(hydroxymethyl)-methyl-methylene-[?]carboxylic acid

Structural Information

Molecular Formula
C27H34O5
SMILES
C[C@]12CCC[C@]([C@@H]1[C@@H](CC3C24CCC(C4)C(=C)C3)OC(=O)C5=CC=CC=C5)(CO)C(=O)O
InChI
InChI=1S/C27H34O5/c1-17-13-20-14-21(32-23(29)18-7-4-3-5-8-18)22-25(2,27(20)12-9-19(17)15-27)10-6-11-26(22,16-28)24(30)31/h3-5,7-8,19-22,28H,1,6,9-16H2,2H3,(H,30,31)/t19?,20?,21-,22-,25+,26-,27?/m1/s1
InChIKey
FKABAWURBLBFLT-DZHOZBSLSA-N
Compound name
(2S,6S,7R,8R)-8-benzoyloxy-6-(hydroxymethyl)-2-methyl-12-methylidenetetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.24063 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.24791 208.6
[M+Na]+ 461.22985 211.0
[M-H]- 437.23335 211.6
[M+NH4]+ 456.27445 226.3
[M+K]+ 477.20379 205.1
[M+H-H2O]+ 421.23789 200.9
[M+HCOO]- 483.23883 212.5
[M+CH3COO]- 497.25448 213.9
[M+Na-2H]- 459.21530 206.3
[M]+ 438.24008 202.3
[M]- 438.24118 202.3
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.