CID 463000

Rd4-2176

Structural Information

Molecular Formula
C25H34O7
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C)COC
InChI
InChI=1S/C25H34O7/c1-12-10-24-13(2)8-18-19(23(18,5)6)17(20(24)28)9-16(11-30-7)22(32-15(4)27)25(24,29)21(12)31-14(3)26/h9-10,13,17-19,21-22,29H,8,11H2,1-7H3/t13-,17+,18-,19+,21+,22-,24+,25-/m1/s1
InChIKey
IXDMMZLFZYFFOA-KARNYLTLSA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12R,14R)-6-acetyloxy-5-hydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.23044 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 194.4
[M+Na]+ 469.21966 203.1
[M-H]- 445.22316 201.4
[M+NH4]+ 464.26426 207.0
[M+K]+ 485.19360 201.6
[M+H-H2O]+ 429.22770 194.3
[M+HCOO]- 491.22864 202.8
[M+CH3COO]- 505.24429 236.4
[M+Na-2H]- 467.20511 193.8
[M]+ 446.22989 199.9
[M]- 446.23099 199.9
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.