CID 463002

Rd3-2448

Structural Information

Molecular Formula
C38H56O10
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)C)OC(=O)C)O)OC(=O)C)C)C
InChI
InChI=1S/C38H56O10/c1-9-10-11-12-13-14-15-16-17-18-30(42)48-37-21-24(3)36-20-23(2)33(46-26(5)40)38(36,44)34(47-27(6)41)28(22-45-25(4)39)19-29(32(36)43)31(37)35(37,7)8/h19-20,24,29,31,33-34,44H,9-18,21-22H2,1-8H3/t24-,29+,31-,33+,34-,36+,37+,38-/m1/s1
InChIKey
KAUZPXUCAIFOIX-KCGVVEIKSA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12S,14R)-4,6-diacetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.3873 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.39458 237.8
[M+Na]+ 695.37652 242.1
[M-H]- 671.38002 242.5
[M+NH4]+ 690.42112 244.4
[M+K]+ 711.35046 241.7
[M+H-H2O]+ 655.38456 238.1
[M+HCOO]- 717.38550 241.4
[M+CH3COO]- 731.40115 266.6
[M+Na-2H]- 693.36197 233.8
[M]+ 672.38675 248.2
[M]- 672.38785 248.2
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

No patent data available for this compound.