CID 441753

Ryanodine

Structural Information

Molecular Formula
C25H35NO9
SMILES
C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
InChI
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1
InChIKey
JJSYXNQGLHBRRK-YSOSZROBSA-N
Compound name
[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7343
References

20765
Patents

493.23117 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.23845 201.6
[M+Na]+ 516.22039 209.4
[M-H]- 492.22389 199.5
[M+NH4]+ 511.26499 227.7
[M+K]+ 532.19433 204.9
[M+H-H2O]+ 476.22843 201.4
[M+HCOO]- 538.22937 197.5
[M+CH3COO]- 552.24502 207.4
[M+Na-2H]- 514.20584 225.5
[M]+ 493.23062 225.2
[M]- 493.23172 225.2
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