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 217.9
[M+Na]+ 527.29794 222.4
[M-H]- 503.30144 221.9
[M+NH4]+ 522.34254 229.1
[M+K]+ 543.27188 221.9
[M+H-H2O]+ 487.30598 216.5
[M+HCOO]- 549.30692 215.7
[M+CH3COO]- 563.32257 244.1
[M+Na-2H]- 525.28339 219.0
[M]+ 504.30817 222.8
[M]- 504.30927 222.8
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.