CID 124223330

8,9-didehydro-10-ketoryanodine

Structural Information

Molecular Formula
C25H31NO9
SMILES
CC1=CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C([C@@]3([C@]5([C@]2(C1=O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
InChI
InChI=1S/C25H31NO9/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/h6-8,10,12,17,26,29-33H,9,11H2,1-5H3/t17?,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1
InChIKey
FJBQJGVCHRSEIM-KQCUDHGKSA-N
Compound name
[(1R,6S,7S,9S,10S,11S,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-2-oxo-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-3-en-12-yl] 1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.1999 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.20718 197.1
[M+Na]+ 512.18912 206.3
[M-H]- 488.19262 196.8
[M+NH4]+ 507.23372 224.0
[M+K]+ 528.16306 201.8
[M+H-H2O]+ 472.19716 196.4
[M+HCOO]- 534.19810 196.0
[M+CH3COO]- 548.21375 204.2
[M+Na-2H]- 510.17457 220.8
[M]+ 489.19935 206.7
[M]- 489.20045 206.7
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.