CID 86574564

Dihydroxy-trimethoxy-trimethyl-[?]one

Structural Information

Molecular Formula
C27H32O10
SMILES
C[C@H]1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5[C@@H]([C@@]1(C)O)OC(=O)[C@](CCO4)(C)O)OC)OC)OC)OCO3
InChI
InChI=1S/C27H32O10/c1-13-9-14-10-17-21(36-12-35-17)23-18(14)19-15(11-16(31-4)20(32-5)22(19)33-6)24(27(13,3)30)37-25(28)26(2,29)7-8-34-23/h10-11,13,24,29-30H,7-9,12H2,1-6H3/t13-,24-,26+,27-/m0/s1
InChIKey
QNZLKOGOHVPVPC-UAWKVFHISA-N
Compound name
(12R,15S,24S,25S)-12,25-dihydroxy-18,19,20-trimethoxy-12,24,25-trimethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.03,7.08,22.016,21]pentacosa-1,3(7),8(22),16,18,20-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.1995 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20678 221.1
[M+Na]+ 539.18872 225.8
[M-H]- 515.19222 222.5
[M+NH4]+ 534.23332 224.1
[M+K]+ 555.16266 227.3
[M+H-H2O]+ 499.19676 217.8
[M+HCOO]- 561.19770 221.6
[M+CH3COO]- 575.21335 221.4
[M+Na-2H]- 537.17417 216.0
[M]+ 516.19895 223.9
[M]- 516.20005 223.9
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.