CID 9915017

Roridin a

Structural Information

Molecular Formula
C29H40O9
SMILES
C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O
InChI
InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1
InChIKey
NSFWWJIQIKBZMJ-PAGWOCKZSA-N
Compound name
(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

34
References

12616
Patents

532.2672 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27448 209.3
[M+Na]+ 555.25642 214.2
[M-H]- 531.25992 216.0
[M+NH4]+ 550.30102 210.5
[M+K]+ 571.23036 220.9
[M+H-H2O]+ 515.26446 210.3
[M+HCOO]- 577.26540 205.9
[M+CH3COO]- 591.28105 214.5
[M+Na-2H]- 553.24187 209.5
[M]+ 532.26665 211.9
[M]- 532.26775 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.