CID 129906877

Hydroxy-(hydroxymethyl)-isopropenyl-trimethyl-[?]one

Structural Information

Molecular Formula
C30H42O9
SMILES
C[C@H]1CCCCCCCC23O[C@]45[C@@H](C[C@H](C([C@@H]4[C@H]6C(O6)([C@H]([C@]78[C@H]5[C@@H]1[C@](O7)(OC8=O)C)O)CO)(O2)O3)C(=C)C)C
InChI
InChI=1S/C30H42O9/c1-15(2)18-13-17(4)28-20-19-16(3)11-9-7-6-8-10-12-27(37-28)38-30(18,39-27)21(28)22-26(14-31,34-22)23(32)29(20)24(33)35-25(19,5)36-29/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18-,19+,20-,21+,22-,23+,25-,26?,27?,28-,29-,30?/m0/s1
InChIKey
IMSKPDJYRPASPT-ZVBVRYRNSA-N
Compound name
(1S,2R,4S,6R,7S,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.15,24.15,24.111,14.01,6.07,9.011,26]nonacosan-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2829 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.290176 196.1
[M+Na]+ 569.272118 198.9
[M-H]- 545.275624 199.9
[M+NH4]+ 564.316723 200.4
[M+K]+ 585.246058 202.1
[M+H-H2O]+ 529.280160 193.3
[M+HCOO]- 591.281101 181.5
[M+CH3COO]- 605.296751 199.1
[M+Na-2H]- 567.257566 197.7
[M]+ 546.28235142 206.8
[M]- 546.28344858 206.8
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.