CID 72275

(dihydroxymethyl-hydroxy-trimethyl-[?]yl) benzoate

Structural Information

Molecular Formula
C27H38O5
SMILES
C[C@]1(CC[C@]23C[C@H]1C[C@@H]2C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)C(O)O)C)OC(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C27H38O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,23,29-31H,7,10-16H2,1-3H3/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1
InChIKey
DNNPAHHOMCPOLY-BDHNHABWSA-N
Compound name
[(1S,2S,6R,7R,8R,10R,12R,13R)-6-(dihydroxymethyl)-13-hydroxy-2,6,13-trimethyl-8-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.2719 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.27918 211.2
[M+Na]+ 465.26112 214.0
[M-H]- 441.26462 213.1
[M+NH4]+ 460.30572 230.3
[M+K]+ 481.23506 208.8
[M+H-H2O]+ 425.26916 203.9
[M+HCOO]- 487.27010 213.2
[M+CH3COO]- 501.28575 216.2
[M+Na-2H]- 463.24657 209.8
[M]+ 442.27135 205.4
[M]- 442.27245 205.4
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

No patent data available for this compound.