CID 16680370

20-hydroxytubocapsanolide a

Structural Information

Molecular Formula
C28H36O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)O)C
InChI
InChI=1S/C28H36O7/c1-13-10-20(33-23(31)14(13)2)26(5,32)28-22(35-28)12-17-15-11-21-27(34-21)19(30)7-6-18(29)25(27,4)16(15)8-9-24(17,28)3/h6-7,15-17,19-22,30,32H,8-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,22-,24+,25+,26+,27-,28-/m1/s1
InChIKey
ONOYEGAYNUISOH-QTRSZHGFSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.2461 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.25338 205.3
[M+Na]+ 507.23532 211.7
[M-H]- 483.23882 212.8
[M+NH4]+ 502.27992 210.4
[M+K]+ 523.20926 215.5
[M+H-H2O]+ 467.24336 202.6
[M+HCOO]- 529.24430 199.4
[M+CH3COO]- 543.25995 210.2
[M+Na-2H]- 505.22077 207.2
[M]+ 484.24555 212.4
[M]- 484.24665 212.4
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.