CID 6451458

Einecs 220-671-5

Structural Information

Molecular Formula
C24H36O5
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC4C5(O4)C[C@H](CC[C@@]5([C@H]3CC[C@@]2([C@]1(C(=O)C)O)C)C)OC(=O)C
InChI
InChI=1S/C24H36O5/c1-13-10-19-17-11-20-23(29-20)12-16(28-15(3)26)6-8-21(23,4)18(17)7-9-22(19,5)24(13,27)14(2)25/h13,16-20,27H,6-12H2,1-5H3/t13-,16+,17-,18+,19+,20?,21-,22+,23?,24+/m1/s1
InChIKey
ZZEABJWXAVDRKW-NTXICKLYSA-N
Compound name
[(1S,2R,5S,11R,12S,14R,15R,16S)-15-acetyl-15-hydroxy-2,14,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.2563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.26358 196.4
[M+Na]+ 427.24552 203.0
[M-H]- 403.24902 201.3
[M+NH4]+ 422.29012 213.1
[M+K]+ 443.21946 201.5
[M+H-H2O]+ 387.25356 192.8
[M+HCOO]- 449.25450 198.2
[M+CH3COO]- 463.27015 226.1
[M+Na-2H]- 425.23097 196.4
[M]+ 404.25575 198.3
[M]- 404.25685 198.3
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.