CID 165341282

1235460-56-6

Structural Information

Molecular Formula
C29H44O7
SMILES
C[C@]12CC[C@@H](C[C@@]13[C@H](O3)[C@@H]([C@@H]4[C@@H]2CC[C@]5([C@H]4[C@H](CC5=O)OC(=O)C(C)(C)C)C)O)OC(=O)C(C)(C)C
InChI
InChI=1S/C29H44O7/c1-25(2,3)23(32)34-15-9-12-28(8)16-10-11-27(7)18(30)13-17(35-24(33)26(4,5)6)20(27)19(16)21(31)22-29(28,14-15)36-22/h15-17,19-22,31H,9-14H2,1-8H3/t15-,16-,17-,19+,20-,21+,22+,27+,28+,29+/m0/s1
InChIKey
OZPGWGWFAAZIHY-YJMBABAJSA-N
Compound name
[(1S,2R,5S,7S,9R,10R,11R,12S,13S,16S)-13-(2,2-dimethylpropanoyloxy)-10-hydroxy-2,16-dimethyl-15-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.30872 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.31600 215.5
[M+Na]+ 527.29794 222.1
[M+NH4]+ 522.34254 225.3
[M+K]+ 543.27188 217.6
[M-H]- 503.30144 222.6
[M+Na-2H]- 525.28339 217.3
[M]+ 504.30817 220.0
[M]- 504.30927 220.0
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.