CID 442083

Rhodojaponin iv

Structural Information

Molecular Formula
C24H38O8
SMILES
CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O
InChI
InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1
InChIKey
CLACQPZPBZLUQK-ZQSAPXNLSA-N
Compound name
[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.25668 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.26396 203.7
[M+Na]+ 477.24590 209.3
[M-H]- 453.24940 204.4
[M+NH4]+ 472.29050 225.0
[M+K]+ 493.21984 206.3
[M+H-H2O]+ 437.25394 203.3
[M+HCOO]- 499.25488 206.6
[M+CH3COO]- 513.27053 226.5
[M+Na-2H]- 475.23135 203.1
[M]+ 454.25613 202.5
[M]- 454.25723 202.5
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

No patent data available for this compound.