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

35
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

literature stripe

Patent stripe

patents stripe