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]+ 547.29018 196.1
[M+Na]+ 569.27212 198.9
[M-H]- 545.27562 199.9
[M+NH4]+ 564.31672 200.4
[M+K]+ 585.24606 202.1
[M+H-H2O]+ 529.28016 193.3
[M+HCOO]- 591.28110 181.5
[M+CH3COO]- 605.29675 199.1
[M+Na-2H]- 567.25757 197.7
[M]+ 546.28235 206.8
[M]- 546.28345 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.