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

3
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

patents stripe