CID 44584015

Chembl367576

Structural Information

Molecular Formula
C30H44O7
SMILES
C[C@H]1C[C@@]2([C@]3([C@H]4[C@@H](O2)C[C@@H]5[C@@]4(C[C@@H]([C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@H](C7)OC(=O)C)C)O)C(=O)O3)C)OC1(C)C
InChI
InChI=1S/C30H44O7/c1-15-13-30(37-26(15,3)4)28(6)24-22(35-30)12-20-19-8-7-17-11-18(34-16(2)31)9-10-27(17,5)23(19)21(32)14-29(20,24)25(33)36-28/h15,17-24,32H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,27-,28+,29+,30-/m0/s1
InChIKey
FBXCZFKRVKDTMI-VSHMDOCLSA-N
Compound name
[(1R,3S,3'S,4S,5S,8R,10S,13S,14S,16S,18S,19R,22R)-3-hydroxy-2',2',3',5,19-pentamethyl-21-oxospiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.3087 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.31598 214.2
[M+Na]+ 539.29792 220.2
[M-H]- 515.30142 222.1
[M+NH4]+ 534.34252 236.7
[M+K]+ 555.27186 216.5
[M+H-H2O]+ 499.30596 213.4
[M+HCOO]- 561.30690 212.9
[M+CH3COO]- 575.32255 221.0
[M+Na-2H]- 537.28337 208.7
[M]+ 516.30815 214.6
[M]- 516.30925 214.6
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.