CID 476538

Trihydroxy-(hydroxymethyl)-hexamethyl-[?]one

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H](C56C4CC([C@H](C5)OC6=O)(C)C)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C
InChI
InChI=1S/C30H46O6/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(34)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-21(33)30(17)14-22(25)36-24(30)35/h7,17-23,31-34H,8-15H2,1-6H3/t17?,18-,19+,20+,21-,22-,23-,26-,27-,28+,29+,30?/m0/s1
InChIKey
VIAAIAAZKPRCJO-LYUCVSMESA-N
Compound name
(2S,4S,5R,8R,9R,10R,11S,13R,14R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.32944 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 218.5
[M+Na]+ 525.31866 225.4
[M-H]- 501.32216 218.3
[M+NH4]+ 520.36326 239.6
[M+K]+ 541.29260 219.6
[M+H-H2O]+ 485.32670 210.8
[M+HCOO]- 547.32764 212.0
[M+CH3COO]- 561.34329 222.8
[M+Na-2H]- 523.30411 219.0
[M]+ 502.32889 214.8
[M]- 502.32999 214.8
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.