CID 16680369

Tubocapsanolide a

Structural Information

Molecular Formula
C28H36O6
SMILES
CC1=C(C(=O)O[C@H](C1)[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/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1
InChIKey
RQGXOMVMGPVOQK-KAUDDYPASA-N
Compound name
(1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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

6
References

18
Patents

468.2512 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25848 202.9
[M+Na]+ 491.24042 209.5
[M-H]- 467.24392 211.5
[M+NH4]+ 486.28502 209.0
[M+K]+ 507.21436 213.0
[M+H-H2O]+ 451.24846 198.9
[M+HCOO]- 513.24940 198.7
[M+CH3COO]- 527.26505 208.2
[M+Na-2H]- 489.22587 202.1
[M]+ 468.25065 209.4
[M]- 468.25175 209.4
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