CID 441808

Simalikalactone d

Structural Information

Molecular Formula
C25H34O9
SMILES
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C
InChI
InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1
InChIKey
OKIKYYZNNZCZRX-UWGUCYGSSA-N
Compound name
[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

67
Patents

478.22028 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.22756 205.7
[M+Na]+ 501.20950 210.7
[M-H]- 477.21300 207.7
[M+NH4]+ 496.25410 220.4
[M+K]+ 517.18344 210.6
[M+H-H2O]+ 461.21754 201.6
[M+HCOO]- 523.21848 204.4
[M+CH3COO]- 537.23413 239.8
[M+Na-2H]- 499.19495 205.1
[M]+ 478.21973 207.9
[M]- 478.22083 207.9
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