CID 72714967

Hydroxy-(hydroxymethyl)-hexamethyl-[?]dione

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@@H]1[C@]2(CCC3[C@](C2C[C@@H](C(=O)O1)O)(CC[C@]45[C@@]3([C@H](C[C@@]6(C4C[C@@](CC6)(C)CO)C)OC5=O)C)C)C
InChI
InChI=1S/C30H46O6/c1-17-27(4)8-7-19-28(5,20(27)13-18(32)23(33)35-17)11-12-30-21-14-25(2,16-31)9-10-26(21,3)15-22(29(19,30)6)36-24(30)34/h17-22,31-32H,7-16H2,1-6H3/t17-,18+,19?,20?,21?,22+,25+,26-,27-,28-,29+,30+/m1/s1
InChIKey
YQYMUUOVPDFSGU-SEGODUNPSA-N
Compound name
(1R,4S,7S,10R,11S,15R,16S,18R,21S)-7-hydroxy-21-(hydroxymethyl)-4,10,11,15,18,21-hexamethyl-9,25-dioxahexacyclo[14.7.2.01,15.04,14.05,11.018,23]pentacosane-8,24-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.32944 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 213.6
[M+Na]+ 525.31866 219.5
[M-H]- 501.32216 218.3
[M+NH4]+ 520.36326 232.6
[M+K]+ 541.29260 214.7
[M+H-H2O]+ 485.32670 205.3
[M+HCOO]- 547.32764 209.5
[M+CH3COO]- 561.34329 218.5
[M+Na-2H]- 523.30411 213.5
[M]+ 502.32889 207.3
[M]- 502.32999 207.3
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.