CID 16680371

23-hydroxytubocapsanolide a

Structural Information

Molecular Formula
C28H36O7
SMILES
CC1=C(C(=O)O[C@H]([C@H]1O)[C@@H](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)C
InChI
InChI=1S/C28H36O7/c1-12-13(2)24(32)33-23(22(12)31)14(3)27-21(34-27)11-17-15-10-20-28(35-20)19(30)7-6-18(29)26(28,5)16(15)8-9-25(17,27)4/h6-7,14-17,19-23,30-31H,8-11H2,1-5H3/t14-,15-,16+,17+,19+,20-,21-,22+,23+,25+,26+,27-,28-/m1/s1
InChIKey
ZTDAKBMARSMGBP-FVMAOMGMSA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-6-hydroxy-16-[(1R)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.25338 204.0
[M+Na]+ 507.23532 210.7
[M-H]- 483.23882 211.7
[M+NH4]+ 502.27992 209.2
[M+K]+ 523.20926 213.9
[M+H-H2O]+ 467.24336 201.1
[M+HCOO]- 529.24430 198.5
[M+CH3COO]- 543.25995 209.0
[M+Na-2H]- 505.22077 203.3
[M]+ 484.24555 211.2
[M]- 484.24665 211.2
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