CID 175703

N,o(sup 15)-dimethylryanodine

Structural Information

Molecular Formula
C27H39NO9
SMILES
CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6C)(C(C)C)O)C)OC)C)O
InChI
InChI=1S/C27H39NO9/c1-14(2)24(32)19(36-18(30)16-9-8-12-28(16)6)25(33)20(4)13-23(35-7)21(24,5)27(25,34)26(37-23)17(29)15(3)10-11-22(20,26)31/h8-9,12,14-15,17,19,29,31-34H,10-11,13H2,1-7H3
InChIKey
RDLYILQWTZZESH-UHFFFAOYSA-N
Compound name
(2,6,11,13,14-pentahydroxy-9-methoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) 1-methylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2625 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.26978 201.5
[M+Na]+ 544.25172 209.6
[M-H]- 520.25522 201.4
[M+NH4]+ 539.29632 228.0
[M+K]+ 560.22566 206.0
[M+H-H2O]+ 504.25976 201.0
[M+HCOO]- 566.26070 199.4
[M+CH3COO]- 580.27635 208.1
[M+Na-2H]- 542.23717 229.6
[M]+ 521.26195 212.4
[M]- 521.26305 212.4
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.