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]+ 405.263576 196.4
[M+Na]+ 427.245518 203.0
[M-H]- 403.249024 201.3
[M+NH4]+ 422.290123 213.1
[M+K]+ 443.219458 201.5
[M+H-H2O]+ 387.253560 192.8
[M+HCOO]- 449.254501 198.2
[M+CH3COO]- 463.270151 226.1
[M+Na-2H]- 425.230966 196.4
[M]+ 404.25575142 198.3
[M]- 404.25684858 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.