CID 46186626

Schirubridilactone a

Structural Information

Molecular Formula
C29H36O12
SMILES
C[C@H]1[C@@H]2[C@@H]([C@@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](CC(=O)O7)OC([C@@H]8[C@H](C[C@H]5C(=O)[C@@]4(O2)O6)O)(C)C)(C(=O)[C@]3(C)O)C)O)OC1=O
InChI
InChI=1S/C29H36O12/c1-11-16-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-14(9-15(31)39-27)38-23(2,3)17(27)13(30)8-12(26)18(32)29(21,40-16)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16+,17-,19-,21+,24-,25-,26-,27-,28-,29+/m0/s1
InChIKey
LWXUKQORMRLSCU-NVIWHHPOSA-N
Compound name
(1S,3R,7R,10S,11S,13R,15S,17R,18S,21S,22R,23R,25S,29R)-11,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.2207 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.22798 224.7
[M+Na]+ 599.20992 215.4
[M-H]- 575.21342 220.5
[M+NH4]+ 594.25452 220.7
[M+K]+ 615.18386 212.1
[M+H-H2O]+ 559.21796 217.4
[M+HCOO]- 621.21890 222.8
[M+CH3COO]- 635.23455 226.4
[M+Na-2H]- 597.19537 225.5
[M]+ 576.22015 216.3
[M]- 576.22125 216.3
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.